BioLiP

PDB

BioLiP

PDB CCD ID:

TI4

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2

InChI:

InChI=1S/C14H18N2/c1-2-12(7-15-3-1)14-13-5-10-4-11(6-13)9-16(14)8-10/h1-3,7,10-11,13-14H,4-6,8-9H2/t10-,11+,13-,14-/m0/s1

InChIKey:

INDYXBQOPZTSTJ-XCCSTKFXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1[CH]2CC3C[CH]1CN(C2)[CH]3c4cccnc4
CACTVS 3.385	C1[C@@H]2CC3C[C@H]1CN(C2)[C@H]3c4cccnc4
ACDLabs 12.01	c1cc(cnc1)C2N3CC4CC2CC(C3)C4
OpenEye OEToolkits 1.9.2	c1cc(cnc1)C2C3CC4CC(C3)CN2C4
OpenEye OEToolkits 1.9.2	c1cc(cnc1)[C@H]2C3C[C@H]4C[C@@H](C3)CN2C4

Name:

(2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane

ZINC:

ZINC000263620559

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).