BioLiP

PDB

BioLiP

PDB CCD ID:

IIC

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5 O4

InChI:

InChI=1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,10-/m0/s1

InChIKey:

ZUHFMWFOPOTPRB-XVKPBYJWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](CO)[C@H]1N=C(Cc2[nH]cnc2)C(=O)N1CC(O)=O
ACDLabs 10.04	O=C1C(=NC(N1CC(=O)O)C(N)CO)Cc2cncn2
CACTVS 3.341	N[CH](CO)[CH]1N=C(Cc2[nH]cnc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.5.0	c1c([nH]cn1)CC2=NC(N(C2=O)CC(=O)O)C(CO)N
OpenEye OEToolkits 1.5.0	c1c([nH]cn1)CC2=NC(N(C2=O)CC(=O)O)[C@H](CO)N

Name:

4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE

DrugBank:

DB02356

ZINC:

ZINC000103546037

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).