BioLiP

PDB

BioLiP

PDB CCD ID:

KNF

Number of entries in BioLiP:

Chemical formula:

C18 H23 N5 O3

InChI:

InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1

InChIKey:

ACSQLTBPYZSGBA-GMXVVIOVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)[C@@H](CO)NC(=O)c1c2c(n(n1)c3c[n+](ccn3)[O-])[C@H]4C[C@H]4C2
CACTVS 3.385	CC(C)(C)[CH](CO)NC(=O)c1nn(c2c[n+]([O-])ccn2)c3[CH]4C[CH]4Cc13
OpenEye OEToolkits 2.0.7	CC(C)(C)C(CO)NC(=O)c1c2c(n(n1)c3c[n+](ccn3)[O-])C4CC4C2
CACTVS 3.385	CC(C)(C)[C@@H](CO)NC(=O)c1nn(c2c[n+]([O-])ccn2)c3[C@H]4C[C@H]4Cc13

Name:

Olorinab;
(2~{S},4~{S})-~{N}-[(2~{S})-3,3-dimethyl-1-oxidanyl-butan-2-yl]-9-(4-oxidanylpyrazin-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide

ChEMBL:

CHEMBL4175981

DrugBank:

DB14998

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).