BioLiP

PDB

BioLiP

PDB CCD ID:

CR7

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O4

InChI:

InChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/b14-9-/t13-/m0/s1

InChIKey:

WMFQEYFPYHFWRF-GFAPJHNFSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1C(\N=C(N1CC(=O)O)C(N)CCCCN)=C\c2ccc(O)cc2
OpenEye OEToolkits 1.5.0	c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCCCN)N)CC(=O)O)O
CACTVS 3.341	NCCCC[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
CACTVS 3.341	NCCCC[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1\C=C/2\C(=O)N(C(=N2)[C@H](CCCCN)N)CC(=O)O)O

Name:

[(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
CHROMOPHORE (LYS-TYR-GLY)

DrugBank:

DB04666

ZINC:

ZINC000058632177

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).