BioLiP

PDB

BioLiP

PDB CCD ID:

0SJ

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N2 O2

InChI:

InChI=1S/C18H17ClN2O2/c19-15-6-4-13(5-7-15)18(23)20-9-12-8-14(11-20)16-2-1-3-17(22)21(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1

InChIKey:

AXGNYHMYSWJJSC-GXTWGEPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)Cl
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)Cl
CACTVS 3.370	Clc1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3
ACDLabs 12.01	Clc1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4
CACTVS 3.370	Clc1ccc(cc1)C(=O)N2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3

Name:

(1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-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).