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Summary Geometry Related PDB entries

A1C06

Summary

Name:	(2R)-3-[(1M)-5'-benzyl-2'-carbamoyl[1,1'-biphenyl]-3-yl]-2-methylpropanoic acid
Formula:	C24 H23 N O3
Formal charge:	0
Formula weight:	373.444 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2R)-3-[(1M)-5'-benzyl-2'-carbamoyl[1,1'-biphenyl]-3-yl]-2-methylpropanoic acid
OpenEye OEToolkits	3.1.0.0	(2~{R})-3-[3-[2-aminocarbonyl-5-(phenylmethyl)phenyl]phenyl]-2-methyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(N)c1ccc(cc1c1cccc(CC(C)C(=O)O)c1)Cc1ccccc1
InChI	InChI	1.06	InChI=1S/C24H23NO3/c1-16(24(27)28)12-18-8-5-9-20(14-18)22-15-19(10-11-21(22)23(25)26)13-17-6-3-2-4-7-17/h2-11,14-16H,12-13H2,1H3,(H2,25,26)(H,27,28)/t16-/m1/s1
InChIKey	InChI	1.06	PXRCDPVYRPKGGI-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Cc1cccc(c1)c2cc(Cc3ccccc3)ccc2C(N)=O)C(O)=O
SMILES	CACTVS	3.385	C[CH](Cc1cccc(c1)c2cc(Cc3ccccc3)ccc2C(N)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](Cc1cccc(c1)c2cc(ccc2C(=O)N)Cc3ccccc3)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(Cc1cccc(c1)c2cc(ccc2C(=O)N)Cc3ccccc3)C(=O)O

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