BioLiP

PDB

BioLiP

PDB CCD ID:

IM3

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O4

InChI:

InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6+

InChIKey:

VFINRVRRNHRWEQ-UXBLZVDNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)C(=N)Cc1ccc(O)c(O)c1
OpenEye OEToolkits 1.5.0	[H]N=C(Cc1ccc(c(c1)O)O)C(=O)O
OpenEye OEToolkits 1.5.0	[H]/N=C(\Cc1ccc(c(c1)O)O)/C(=O)O
ACDLabs 10.04	O=C(O)C(=[N@H])Cc1cc(O)c(O)cc1

Name:

(2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID;
IMINO-DOPA

DrugBank:

DB07979

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).