BioLiP

PDB

BioLiP

PDB CCD ID:

A1H45

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O4

InChI:

InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8+/m1/s1

InChIKey:

IXNGTLBBIIEEIO-SFYZADRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1O)[C@H](C(=O)N2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7	c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N
CACTVS 3.385	N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O
CACTVS 3.385	N[C@@H](C[C@H]1C(=O)Nc2ccc(O)cc12)C(O)=O

Name:

(2~{S})-2-azanyl-3-[(3~{R})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]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).