小分子和化合物库
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Z-DEVD-FMK,caspase-3抑制剂CAS号 : 210344-95-9 Compound CID : 16760394分子式: C30H41FN4O12 分子量: 668.66IUPAC Name: methyl (4S)-5-[[(2S)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoateSMILES: CC(C)C(C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CCC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1InChIKey: GBJVAVGBSGRRKN-JYEBCORGSA-NInChI: InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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Caspase-3/7 InhibitorCAS号 : 220509-74-0 Compound CID : 9840223分子式: C14H16N2O5S 分子量: 324.35IUPAC Name: 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dioneSMILES: COCC1CCCN1S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3=OInChIKey: SLQMNVJNDYLJSF-VIFPVBQESA-NInChI: InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1
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NSCICAS号 : 872254-32-5 Compound CID : 11591540分子式: C26H25N3O6S 分子量: 507.56IUPAC Name: 1-[(4-methoxyphenyl)methyl]-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dioneSMILES: COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CCCC4COC5=CN=CC=C5)C(=O)C2=OInChIKey: XDHJBIYJRNFDKS-IBGZPJMESA-NInChI: InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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PAC-1CAS号 : 315183-21-2(DMSO)分子式: C23H28N4O2 分子量: 392.49SMILES: OC1=C(CC=C)C=CC=C1/C=N/NC(=O)CN2CCN(CC2)CC3=CC=CC=C3
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恩利卡生CAS号 : 254750-02-2(DMSO)分子式: C26H27F4N3O7 分子量: 569.5SMILES: CC(NC(=O)C(=O)NC1=C(C=CC=C1)C(C)(C)C)C(=O)NC(CC(O)=O)C(=O)COC2=C(F)C(=CC(=C2F)F)F
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Ac-DEVD-CHOCAS号 : 169332-60-9 Compound CID : 644345分子式: C20H30N4O11 分子量: 502.47IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acidSMILES: CC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CInChIKey: UMBVAPCONCILTL-MRHIQRDNSA-NInChI: InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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WAY-359447CAS号 : 315183-08-5 Compound CID : 135501892分子式: C20H24N4O2 分子量: 352.44IUPAC Name: 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamideSMILES: C1CN(CCN1CC2=CC=CC=C2)CC(=O)NN=CC3=CC=CC=C3OInChIKey: VPOFFCAWPSKAPK-KGENOOAVSA-NInChI: InChI=1S/C20H24N4O2/c25-19-9-5-4-8-18(19)14-21-22-20(26)16-24-12-10-23(11-13-24)15-17-6-2-1-3-7-17/h1-9,14,25H,10-13,15-16H2,(H,22,26)/b21-14+
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Z-DEVD-FMKCAS号 : 210344-95-9 Compound CID : 16760394分子式: C30H41FN4O12 分子量: 668.66IUPAC Name: methyl (4S)-5-[[(2S)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoateSMILES: CC(C)C(C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CCC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1InChIKey: GBJVAVGBSGRRKN-JYEBCORGSA-NInChI: InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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1-Ethyl-3-(4-methoxyphenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dioneCAS号 : 144294-65-5 Compound CID : 906558分子式: C15H15N5O3 分子量: 313.31IUPAC Name: 1-ethyl-3-(4-methoxyphenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dioneSMILES: CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)OC)CInChIKey: OYEOXFZRVNDRKZ-UHFFFAOYSA-NInChI: InChI=1S/C15H15N5O3/c1-4-20-13-11(14(21)19(2)15(22)17-13)16-12(18-20)9-5-7-10(23-3)8-6-9/h5-8H,4H2,1-3H3
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PAC-1,caspase-3激活剂CAS号 : 315183-21-2 Compound CID : 135421197分子式: C23H28N4O2 分子量: 392.49IUPAC Name: 2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamideSMILES: C=CCC1=C(C(=CC=C1)C=NNC(=O)CN2CCN(CC2)CC3=CC=CC=C3)OInChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-NInChI: InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
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钙离子载体 A23187CAS号 : 52665-69-7 Compound CID : 11957499分子式: C29H37N3O6 分子量: 523.62IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acidSMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NCInChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-NInChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
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