BioLiP

PDB

BioLiP

PDB CCD ID:

F9O

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl2 N3 O

InChI:

InChI=1S/C15H19Cl2N3O/c16-10-5-6-12-15(14(10)17)19-9-20(12)8-2-3-11-13(21)4-1-7-18-11/h5-6,9,11,13,18,21H,1-4,7-8H2/t11-,13+/m1/s1

InChIKey:

VXCNMWNXDDMFSX-YPMHNXCESA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CCCN[CH]1CCCn2cnc3c(Cl)c(Cl)ccc23
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1n(cn2)CCCC3C(CCCN3)O)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1n(cn2)CCC[C@@H]3[C@H](CCCN3)O)Cl)Cl
CACTVS 3.385	O[C@H]1CCCN[C@@H]1CCCn2cnc3c(Cl)c(Cl)ccc23

Name:

(2R,3S)-2-[3-[4,5-bis(chloranyl)benzimidazol-1-yl]propyl]piperidin-3-ol

ChEMBL:

CHEMBL4802138

DrugBank:

DB18017

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).