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SummaryGeometryRelated PDB entries

4B7

Summary
Name:2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
Formula:C27 H29 N7 O3 S
Formal charge:0
Formula weight:531.629 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
OpenEye OEToolkits1.9.22-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5
InChIInChI1.03InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32)
InChIKeyInChI1.03QUFCHHSHOLSVOT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5
SMILESCACTVS3.385Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5ccccc5
SMILESOpenEye OEToolkits1.9.2Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5ccccc5

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건을2024-09-11부터공개중

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