BioLiP

PDB

BioLiP

PDB CCD ID:

X5V

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O8

InChI:

InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1

InChIKey:

IKEPVTXZQSIGBO-KGLIPLIRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)O)O)C(=O)N[C@@H]([C@@H](Cc2ccc(cc2)N(=O)=O)O)C(=O)O
CACTVS 3.385	O[C@H](Cc1ccc(cc1)[N](=O)=O)[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)O)O)C(=O)NC(C(Cc2ccc(cc2)N(=O)=O)O)C(=O)O
CACTVS 3.385	O[CH](Cc1ccc(cc1)[N](=O)=O)[CH](NC(=O)c2cccc(O)c2O)C(O)=O

Name:

N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine

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).