BioLiP

PDB

BioLiP

PDB CCD ID:

7WD

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O2

InChI:

InChI=1S/C15H17N3O2/c16-15-17-7-12-5-4-10(8-18(12)15)6-11-2-1-3-13-14(11)20-9-19-13/h1-3,7,10H,4-6,8-9H2,(H2,16,17)/t10-/m0/s1

InChIKey:

GXMMFNNBTMLUSG-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncc2CC[CH](Cn12)Cc3cccc4OCOc34
CACTVS 3.385	Nc1ncc2CC[C@H](Cn12)Cc3cccc4OCOc34
OpenEye OEToolkits 2.0.6	c1cc(c2c(c1)OCO2)CC3CCc4cnc(n4C3)N
OpenEye OEToolkits 2.0.6	c1cc(c2c(c1)OCO2)C[C@@H]3CCc4cnc(n4C3)N
ACDLabs 12.01	c14OCOc1c(CC3CCc2cnc(n2C3)N)ccc4

Name:

(6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

ZINC:

ZINC000584905374

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).