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Summary Geometry Related PDB entries

663

Summary

Name:	3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CARBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL)METHYL]THIOPHENE-2-CARBOXAMIDE
Formula:	C23 H18 Cl3 N5 O3 S
Formal charge:	0
Formula weight:	550.845 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-[(1-methyl-1H-imidazol-2-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-[(1-methylimidazol-2-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)Cc4nccn4C
SMILES_CANONICAL	CACTVS	3.341	COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(Cc4nccn4C)c3Cl
SMILES	CACTVS	3.341	COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(Cc4nccn4C)c3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1ccnc1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl
SMILES	OpenEye OEToolkits	1.5.0	Cn1ccnc1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl
InChI	InChI	1.03	InChI=1S/C23H18Cl3N5O3S/c1-31-6-5-27-18(31)7-12-11-35-21(19(12)26)23(33)30-20-15(8-14(25)9-16(20)34-2)22(32)29-17-4-3-13(24)10-28-17/h3-6,8-11H,7H2,1-2H3,(H,30,33)(H,28,29,32)
InChIKey	InChI	1.03	WBFPCLIRIGEEBD-UHFFFAOYSA-N

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