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Summary Geometry Related PDB entries

0VB

Summary

Name:	N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
Formula:	C23 H24 Cl N5 O3 S
Formal charge:	0
Formula weight:	485.986 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
OpenEye OEToolkits	1.7.6	N-[N-[(4-acetamido-3-chloranyl-5-methyl-phenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1c(cc(cc1Cl)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C)C)C
InChI	InChI	1.03	InChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31)
InChIKey	InChI	1.03	MQPJKTGBSCCWTI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O)c(Cl)c3
SMILES	CACTVS	3.370	COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)C)/NC(=O)c2c(snc2c3ccc(cc3)OC)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1NC(=O)C)Cl)CNC(=N)NC(=O)c2c(snc2c3ccc(cc3)OC)C

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