BioLiP

PDB

BioLiP

PDB CCD ID:

V16

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O

InChI:

InChI=1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)

InChIKey:

LYNOGBKNFIHKLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCc1ccc(c(c1)C)N/C=N\O
CACTVS 3.385	CCCCc1ccc(NC=NO)c(C)c1
ACDLabs 12.01	N(c1ccc(cc1C)CCCC)[C@H]=NO
OpenEye OEToolkits 2.0.6	CCCCc1ccc(c(c1)C)NC=NO
CACTVS 3.385	CCCCc1ccc(N\C=N/O)c(C)c1

Name:

N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide

ChEMBL:

CHEMBL267865

ZINC:

ZINC000038337299

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).