BioLiP

PDB

BioLiP

PDB CCD ID:

O14

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O

InChI:

InChI=1S/C14H20N4O/c1-18-8-6-13(7-9-18)19-17-10-11-2-4-12(5-3-11)14(15)16/h2-5,10,13H,6-9H2,1H3,(H3,15,16)/b17-10+

InChIKey:

FNLKRNACHKABQI-LICLKQGHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C(/c1ccc(cc1)/C=N/OC2CCN(CC2)C)\N
CACTVS 3.352	CN1CCC(CC1)ON=Cc2ccc(cc2)C(N)=N
CACTVS 3.352	CN1CCC(CC1)O\N=C\c2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.0	CN1CCC(CC1)ON=Cc2ccc(cc2)C(=N)N
ACDLabs 11.02	N(/OC1CCN(C)CC1)=C\c2ccc(C(=[N@H])N)cc2

Name:

(E)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimidamide

ZINC:

ZINC000058638800

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).