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Summary Geometry Related PDB entries

49I

Summary

Name:	2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
Formula:	C22 H19 N O3 S
Formal charge:	0
Formula weight:	377.456 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKey	InChI	1.03	ITAWNUSVGMPVHR-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1c(NC(=O)c2ccccc2)scc1[C@@H]3CCc4ccccc4C3
SMILES	CACTVS	3.385	OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)Nc2c(c(cs2)[C@@H]3CCc4ccccc4C3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)Nc2c(c(cs2)C3CCc4ccccc4C3)C(=O)O

227344

건을2024-11-13부터공개중

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