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Summary Geometry Related PDB entries

XNJ

Summary

Name:	N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
Synonyms:	demethylated masitinib
Formula:	C27 H28 N6 O S
Formal charge:	0
Formula weight:	484.616 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
OpenEye OEToolkits	2.0.7	~{N}-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCNC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(c3)Nc4scc(n4)c5cccnc5
InChI	InChI	1.03	InChI=1S/C27H28N6OS/c1-19-4-9-23(15-24(19)31-27-32-25(18-35-27)22-3-2-10-29-16-22)30-26(34)21-7-5-20(6-8-21)17-33-13-11-28-12-14-33/h2-10,15-16,18,28H,11-14,17H2,1H3,(H,30,34)(H,31,32)
InChIKey	InChI	1.03	LBWSNUMFQJZFGI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc4scc(n4)c5cccnc5
SMILES	CACTVS	3.385	Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc4scc(n4)c5cccnc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCNCC5
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCNCC5

227111

数据于2024-11-06公开中

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