BioLiP

PDB

BioLiP

PDB CCD ID:

7W7

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O2

InChI:

InChI=1S/C14H19N3O2/c15-14(16)17-6-2-3-10(8-17)7-11-4-1-5-12-13(11)19-9-18-12/h1,4-5,10H,2-3,6-9H2,(H3,15,16)/t10-/m1/s1

InChIKey:

LRVQENWFPVOJJS-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	[H]/N=C(/N)\N1CCC[C@@H](C1)Cc2cccc3c2OCO3
CACTVS 3.385	NC(=N)N1CCC[CH](C1)Cc2cccc3OCOc23
OpenEye OEToolkits 2.0.6	c1cc(c2c(c1)OCO2)CC3CCCN(C3)C(=N)N
CACTVS 3.385	NC(=N)N1CCC[C@@H](C1)Cc2cccc3OCOc23
ACDLabs 12.01	c2(CC1CN(CCC1)C(=N)\N)cccc3c2OCO3

Name:

(3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide

ZINC:

ZINC000584905400

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).