BioLiP

PDB

BioLiP

PDB CCD ID:

T0I

Number of entries in BioLiP:

Chemical formula:

C12 H13 N3 O4

InChI:

InChI=1S/C12H13N3O4/c13-8(12(18)19)3-7-4-9(11(17)5-10(7)16)15-2-1-14-6-15/h1-2,4-6,8,16-17H,3,13H2,(H,18,19)/t8-/m0/s1

InChIKey:

DUYCPVVOPMGSFC-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.352	N[CH](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O
OpenEye OEToolkits 1.6.1	c1cn(cn1)c2cc(c(cc2O)O)CC(C(=O)O)N
OpenEye OEToolkits 1.6.1	c1cn(cn1)c2cc(c(cc2O)O)C[C@@H](C(=O)O)N
CACTVS 3.352	N[C@@H](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O

Name:

(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid

ZINC:

ZINC000066166428

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).