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Summary Geometry Related PDB entries

GOC

Summary

Name:	N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
Formula:	C27 H23 N3 O2 S
Formal charge:	0
Formula weight:	453.555 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H23N3O2S/c1-17-8-13-24(18(2)14-17)30-26(22-15-33-16-23(22)29-30)28-27(32)21-11-9-20(10-12-21)25(31)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,32)
InChIKey	InChI	1.03	XTWGDUKLCYCIKR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5)c(C)c1
SMILES	CACTVS	3.385	Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5)c(C)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5

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