BioLiP

PDB

BioLiP

PDB CCD ID:

JSB

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O2

InChI:

InChI=1S/C17H22N2O2/c1-11(2)16-10-17(21,19(15(16)20)13-7-8-13)14-6-4-3-5-12(14)9-18-16/h3-6,11,13,18,21H,7-10H2,1-2H3/t16-,17-/m0/s1

InChIKey:

JXXKUMYBOLYKNF-IRXDYDNUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C]12C[C](O)(N(C3CC3)C1=O)c4ccccc4CN2
OpenEye OEToolkits 2.0.7	CC(C)C12CC(c3ccccc3CN1)(N(C2=O)C4CC4)O
CACTVS 3.385	CC(C)[C@@]12C[C@@](O)(N(C3CC3)C1=O)c4ccccc4CN2
OpenEye OEToolkits 2.0.7	CC(C)[C@]12C[C@](c3ccccc3CN1)(N(C2=O)C4CC4)O

Name:

(1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one

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).