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Summary Geometry Related PDB entries

M6J

Summary

Name:	(2S)-2-amino-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoic acid
Formula:	C14 H18 N2 O3
Formal charge:	0
Formula weight:	262.304 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-amino-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-4-oxidanylidene-4-[(2~{R})-2-phenylpyrrolidin-1-yl]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2C(c1ccccc1)N(C(CC(C(=O)O)N)=O)CC2
InChI	InChI	1.03	InChI=1S/C14H18N2O3/c15-11(14(18)19)9-13(17)16-8-4-7-12(16)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)/t11-,12+/m0/s1
InChIKey	InChI	1.03	NLDYOOGTZZVPGN-NWDGAFQWSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CC(=O)N1CCC[C@@H]1c2ccccc2)C(O)=O
SMILES	CACTVS	3.385	N[CH](CC(=O)N1CCC[CH]1c2ccccc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2CCCN2C(=O)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CCCN2C(=O)CC(C(=O)O)N

222624

PDB entries from 2024-07-17

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