BioLiP

PDB

BioLiP

PDB CCD ID:

W27

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O

InChI:

InChI=1S/C12H14N2O/c1-8(15)14-9-4-5-12(14)10-3-2-6-13-11(10)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-,12+/m1/s1

InChIKey:

VZERDZVLLIAWDV-SKDRFNHKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1[CH]2CC[CH]1c3cccnc3C2
OpenEye OEToolkits 2.0.7	CC(=O)N1C2CCC1c3cccnc3C2
ACDLabs 12.01	n1cccc2c1CC3CCC2N3C(=O)C
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(=O)N1[C@@H]2CC[C@H]1c3cccnc3C2

Name:

1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-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).