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Summary Geometry Related PDB entries

993

Summary

Name:	3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLCARBAMOYL)-6-METHOXY-PHENYL]-AMIDE
Formula:	C23 H19 Cl3 N6 O3 S
Formal charge:	0
Formula weight:	565.859 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-{[2-(methylamino)-1H-imidazol-1-yl]methyl}thiophene-2-carboxamide
OpenEye OEToolkits	1.5.0	3-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxy-phenyl]-4-[(2-methylaminoimidazol-1-yl)methyl]thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(nc1)NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cn4c(ncc4)NC
SMILES_CANONICAL	CACTVS	3.341	CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl
SMILES	CACTVS	3.341	CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl
SMILES	OpenEye OEToolkits	1.5.0	CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl
InChI	InChI	1.03	InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
InChIKey	InChI	1.03	LLHSZBPXQIOQJJ-UHFFFAOYSA-N

218853

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