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Summary Geometry Related PDB entries

ME1

Summary

Name:	5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE
Formula:	C19 H16 Cl N3 O3 S
Formal charge:	0
Formula weight:	401.867 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-chloro-N-[2-({[4-(2-oxopyridin-1(2H)-yl)phenyl]carbonyl}amino)ethyl]thiophene-2-carboxamide
OpenEye OEToolkits	1.5.0	5-chloro-N-[2-[[4-(2-oxopyridin-1-yl)phenyl]carbonylamino]ethyl]thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCNC(=O)c2ccc(N1C=CC=CC1=O)cc2)c3sc(Cl)cc3
SMILES_CANONICAL	CACTVS	3.341	Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=CC=CC3=O
SMILES	CACTVS	3.341	Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=CC=CC3=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)N3C=CC=CC3=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)N3C=CC=CC3=O
InChI	InChI	1.03	InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
InChIKey	InChI	1.03	UCKHUNHXYMAFQM-UHFFFAOYSA-N

218853

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