BioLiP

PDB

BioLiP

PDB CCD ID:

ISH

Number of entries in BioLiP:

Chemical formula:

C17 H27 N5 O

InChI:

InChI=1S/C17H27N5O/c1-20(2)8-5-9-22-16-13-10-12(11-21(3)4)23-15(13)7-6-14(16)19-17(22)18/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19)/t12-/m1/s1

InChIKey:

PFHMRNGLRJXGSW-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CN(C)CCCn1c(N)nc2ccc3O[C@@H](CN(C)C)Cc3c12
OpenEye OEToolkits 1.7.0	CN(C)CCCn1c2c(ccc3c2C[C@@H](O3)CN(C)C)nc1N
OpenEye OEToolkits 1.7.0	CN(C)CCCn1c2c(ccc3c2CC(O3)CN(C)C)nc1N
CACTVS 3.352	CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C)Cc3c12

Name:

(7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine

ZINC:

ZINC000013675184

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).