BioLiP

PDB

BioLiP

PDB CCD ID:

6D7

Number of entries in BioLiP:

Chemical formula:

C18 H17 N3 O2

InChI:

InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m1/s1

InChIKey:

OZPFIJIOIVJZMN-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(CCn4c3cnc4)O
CACTVS 3.385	CNC(=O)c1ccc2cc(ccc2c1)[C]3(O)CCn4cncc34
CACTVS 3.385	CNC(=O)c1ccc2cc(ccc2c1)[C@]3(O)CCn4cncc34
OpenEye OEToolkits 2.0.4	CNC(=O)c1ccc2cc(ccc2c1)C3(CCn4c3cnc4)O
ACDLabs 12.01	C3(c1cc2c(cc1)cc(C(NC)=O)cc2)(CCn4cncc34)O

Name:

(R)-orteronel;
6-[(7R)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide

ChEMBL:

CHEMBL1921985

ZINC:

ZINC000000003322

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).