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Summary Geometry Related PDB entries

C1V

Summary

Name:	3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
Formula:	C20 H12 N2 O3 S
Formal charge:	0
Formula weight:	360.386 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
OpenEye OEToolkits	1.9.2	3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
InChI	InChI	1.03	InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
InChIKey	InChI	1.03	CTESJDQKVOEUOY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
SMILES	CACTVS	3.385	Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O

218500

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