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Summary Geometry Related PDB entries

32J

Summary

Name:	2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
Synonyms:	Cl-A769662
Formula:	C20 H11 Cl N2 O3 S
Formal charge:	0
Formula weight:	394.831 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
OpenEye OEToolkits	1.7.6	2-chloranyl-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(sc(Cl)c1c3ccc(c2ccccc2O)cc3)NC4=O
InChI	InChI	1.03	InChI=1S/C20H11ClN2O3S/c21-18-15(16-17(25)13(9-22)19(26)23-20(16)27-18)11-7-5-10(6-8-11)12-3-1-2-4-14(12)24/h1-8,24H,(H2,23,25,26)
InChIKey	InChI	1.03	JGMADXMPAZATOC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N
SMILES	CACTVS	3.385	Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O

219869

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