BioLiP

PDB

BioLiP

PDB CCD ID:

CR8

Number of entries in BioLiP:

Chemical formula:

C17 H16 N5 O4

InChI:

InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,26H,6,8,18H2,(H,19,20)(H,24,25)/p-1/t13-/m0/s1

InChIKey:

XQYFXZGKDDMSCJ-ZDUSSCGKSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c([nH]cn1)CC(c2nc(c(n2CC(=O)O)[O-])C=C3C=CC(=O)C=C3)N
CACTVS 3.341	N[CH](Cc1[nH]cnc1)c2nc(C=C3C=CC(=O)C=C3)c([O-])n2CC(O)=O
OpenEye OEToolkits 1.5.0	c1c([nH]cn1)C[C@@H](c2nc(c(n2CC(=O)O)[O-])C=C3C=CC(=O)C=C3)N
ACDLabs 10.04	O=C1C=C/C(C=C1)=C\c2nc(n(c2[O-])CC(=O)O)C(N)Cc3cncn3
CACTVS 3.341	N[C@@H](Cc1[nH]cnc1)c2nc(C=C3C=CC(=O)C=C3)c([O-])n2CC(O)=O

Name:

2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDAZOL-5-OLATE;
CHROMOPHORE (HIS-TYR-GLY)

DrugBank:

DB04667

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).