BioLiP

PDB

BioLiP

PDB CCD ID:

O04

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3 O2

InChI:

InChI=1S/C13H17N3O2/c14-13(15)11-6-4-10(5-7-11)9-16-18-12-3-1-2-8-17-12/h4-7,9,12H,1-3,8H2,(H3,14,15)/b16-9+/t12-/m0/s1

InChIKey:

WEPKQSGLGGDMSU-RGZVIEDOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(ccc1C=NOC2CCCCO2)C(=N)N
CACTVS 3.352	NC(=N)c1ccc(cc1)/C=N/O[C@H]2CCCCO2
CACTVS 3.352	NC(=N)c1ccc(cc1)C=NO[CH]2CCCCO2
OpenEye OEToolkits 1.7.0	[H]/N=C(/c1ccc(cc1)/C=N/O[C@H]2CCCCO2)\N
ACDLabs 11.02	N(/OC1OCCCC1)=C\c2ccc(C(=[N@H])N)cc2

Name:

(E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimidamide

ZINC:

ZINC000058638994

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).