BioLiP

PDB

BioLiP

PDB CCD ID:

MXQ

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O2

InChI:

InChI=1S/C14H20N2O2/c17-5-1-2-11-3-4-13-12-6-10(7-15-8-12)9-16(13)14(11)18/h3-4,10,12,15,17H,1-2,5-9H2/t10-,12+/m0/s1

InChIKey:

JXEXVCIRYVIYEW-CMPLNLGQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C2CNCC1C3=CC=C(C(=O)N3C2)CCCO
OpenEye OEToolkits 2.0.7	C1[C@H]2CNC[C@@H]1C3=CC=C(C(=O)N3C2)CCCO
CACTVS 3.385	OCCCC1=CC=C2[CH]3CNC[CH](C3)CN2C1=O
CACTVS 3.385	OCCCC1=CC=C2[C@H]3CNC[C@H](C3)CN2C1=O

Name:

(1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-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).