BioLiP

PDB

BioLiP

PDB CCD ID:

Q4F

Number of entries in BioLiP:

Chemical formula:

C14 H17 Cl N2 O

InChI:

InChI=1S/C14H17ClN2O/c1-10(18)17-9-13-6-14(17)8-16(13)7-11-3-2-4-12(15)5-11/h2-5,13-14H,6-9H2,1H3/t13-,14-/m0/s1

InChIKey:

YIAJPHRNXAQOJC-KBPBESRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(c3)Cl
CACTVS 3.385	CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7	CC(=O)N1CC2CC1CN2Cc3cccc(c3)Cl
CACTVS 3.385	CC(=O)N1C[CH]2C[CH]1CN2Cc3cccc(Cl)c3
ACDLabs 12.01	CC(=O)N1CC2CC1CN2Cc1cccc(Cl)c1

Name:

1-{(1S,4S)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-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).