BioLiP

PDB

BioLiP

PDB CCD ID:

MD4

Number of entries in BioLiP:

Chemical formula:

C16 H22 N5

InChI:

InChI=1S/C16H22N5/c1-21(2)14-3-4-15(21)10-13(9-14)20-11-16(18-19-20)12-5-7-17-8-6-12/h5-8,11,13-15H,3-4,9-10H2,1-2H3/q+1/t13-,14-,15+

InChIKey:

IRDLJZVYUZKXLE-QKDCVEJESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4)C
ACDLabs 12.01	n1nn(cc1c2ccncc2)C4CC3CCC([N+]3(C)C)C4
CACTVS 3.385	C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4
CACTVS 3.385	C[N+]1(C)[CH]2CC[CH]1CC(C2)n3cc(nn3)c4ccncc4
OpenEye OEToolkits 1.9.2	C[N+]1(C2CCC1CC(C2)n3cc(nn3)c4ccncc4)C

Name:

(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane

ZINC:

ZINC000263620566

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).