BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7G

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O4

InChI:

InChI=1S/C17H20N2O4/c20-9-3-8-18-15(17(22)23)11-16(21)19-14-7-6-12-4-1-2-5-13(12)10-14/h1-2,4-7,10,15,18,20H,3,8-9,11H2,(H,19,21)(H,22,23)/t15-/m0/s1

InChIKey:

XGSOJHFXQLOTSQ-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCCN[C@@H](CC(=O)Nc1ccc2ccccc2c1)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2cc(ccc2c1)NC(=O)C[C@@H](C(=O)O)NCCCO
CACTVS 3.385	OCCCN[CH](CC(=O)Nc1ccc2ccccc2c1)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2cc(ccc2c1)NC(=O)CC(C(=O)O)NCCCO

Name:

(2~{S})-4-(naphthalen-2-ylamino)-4-oxidanylidene-2-(3-oxidanylpropylamino)butanoic 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).