BioLiP

PDB

BioLiP

PDB CCD ID:

175

Number of entries in BioLiP:

Chemical formula:

C8 H16 N4 O3

InChI:

InChI=1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5-,7-/m0/s1

InChIKey:

MOTCYKZNVUEYFO-VPLCAKHXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C1NC(C(=O)N1CC(=O)O)CN)N
ACDLabs 10.04	O=C1N(CC(=O)O)C(NC1CN)C(N)C
OpenEye OEToolkits 1.5.0	C[C@@H](C1NC(C(=O)N1CC(=O)O)CN)N
CACTVS 3.341	C[C@H](N)[C@H]1N[C@@H](CN)C(=O)N1CC(O)=O
CACTVS 3.341	C[CH](N)[CH]1N[CH](CN)C(=O)N1CC(O)=O

Name:

3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON

DrugBank:

DB03094

ZINC:

ZINC000022921366

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).