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Summary Geometry Related PDB entries

ZRM

Summary

Name:	7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE
Formula:	C18 H12 N2 O2 S
Formal charge:	0
Formula weight:	320.365 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(4-hydroxyphenyl)-2-(pyridin-4-yl)thieno[3,2-c]pyridin-4(5H)-one
OpenEye OEToolkits	1.9.2	7-(4-hydroxyphenyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1cc(sc1C(=CN2)c3ccc(O)cc3)c4ccncc4
InChI	InChI	1.03	InChI=1S/C18H12N2O2S/c21-13-3-1-11(2-4-13)15-10-20-18(22)14-9-16(23-17(14)15)12-5-7-19-8-6-12/h1-10,21H,(H,20,22)
InChIKey	InChI	1.03	CCZJKJIDVXAPAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O

223532

PDB entries from 2024-08-07

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