BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5E

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O4

InChI:

InChI=1S/C14H16N2O4/c1-8(14(19)20)7-15-13(18)10-2-4-11-9(6-10)3-5-12(17)16-11/h2,4,6,8H,3,5,7H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t8-/m0/s1

InChIKey:

KEZSUZCBIFWAEA-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@@H](CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O
CACTVS 3.385	C[CH](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O
OpenEye OEToolkits 3.1.0.0	CC(CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O
CACTVS 3.385	C[C@@H](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O
ACDLabs 14.52	O=C(O)C(C)CNC(=O)c1ccc2NC(=O)CCc2c1

Name:

(2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).