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Summary Geometry Related PDB entries

19T

Summary

Name:	(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid
Formula:	C19 H18 Cl N3 O2 S
Formal charge:	0
Formula weight:	387.883 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid
OpenEye OEToolkits	1.7.6	2-[4-[[2-(5-chloranylthiophen-2-yl)-5-ethyl-6-methyl-pyrimidin-4-yl]amino]phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3sc(c2nc(Nc1ccc(cc1)CC(=O)O)c(c(n2)C)CC)cc3
InChI	InChI	1.03	InChI=1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKey	InChI	1.03	FDVSPBLZPJMXFV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3
SMILES	CACTVS	3.370	CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C

227111

건을2024-11-06부터공개중

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