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Summary Geometry Related PDB entries

GOF

Summary

Name:	N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
Formula:	C26 H21 N3 O5 S
Formal charge:	0
Formula weight:	487.527 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H21N3O5S/c1-34-21-13-11-20(12-14-21)29-25(22-15-35(32,33)16-23(22)28-29)27-26(31)19-9-7-18(8-10-19)24(30)17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,27,31)
InChIKey	InChI	1.03	FETYBXQBGAFWOV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5
SMILES	CACTVS	3.385	COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5

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