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Summary Geometry Related PDB entries

VGC

Summary

Name:	6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-2-CARBOXYLIC ACID
Formula:	C20 H21 N O2 S
Formal charge:	0
Formula weight:	339.451 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-cyclohexyl-4-methyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
OpenEye OEToolkits	1.6.1	6-cyclohexyl-4-methyl-5-phenyl-thieno[4,5-b]pyrrole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1sc2c(c(n(c2c1)C)c3ccccc3)C4CCCCC4
SMILES_CANONICAL	CACTVS	3.352	Cn1c2cc(sc2c(C3CCCCC3)c1c4ccccc4)C(O)=O
SMILES	CACTVS	3.352	Cn1c2cc(sc2c(C3CCCCC3)c1c4ccccc4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	Cn1c2cc(sc2c(c1c3ccccc3)C4CCCCC4)C(=O)O
SMILES	OpenEye OEToolkits	1.6.1	Cn1c2cc(sc2c(c1c3ccccc3)C4CCCCC4)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
InChIKey	InChI	1.03	BNIGSPMLDODEAJ-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

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