BioLiP

PDB

BioLiP

PDB CCD ID:

JBY

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O4

InChI:

InChI=1S/C14H15N3O4/c1-8(14(20)21)17-12(7-15)16-11(13(17)19)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,20,21)/b11-6-/t8-/m0/s1

InChIKey:

KZUMQCZIDYKIEK-OITNDJBGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](C(=O)O)N1C(=N/C(=C\c2ccc(cc2)O)/C1=O)CN
CACTVS 3.385	C[CH](N1C(=NC(=Cc2ccc(O)cc2)C1=O)CN)C(O)=O
CACTVS 3.385	C[C@H](N1C(=NC(=C\c2ccc(O)cc2)/C1=O)CN)C(O)=O
ACDLabs 12.01	C1(=NC(\C(=O)N1C(C(=O)O)C)=C/c2ccc(O)cc2)CN
OpenEye OEToolkits 2.0.6	CC(C(=O)O)N1C(=NC(=Cc2ccc(cc2)O)C1=O)CN

Name:

(2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid;
Gly-Ala-Try Chromophore

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).