BioLiP

PDB

BioLiP

PDB CCD ID:

LF7

Number of entries in BioLiP:

Chemical formula:

C17 H27 N3 O2

InChI:

InChI=1S/C17H27N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h9,12-14,18-19,22H,1-8,10-11H2/b18-9+/t12-,13+,14-,16+,17-/m0/s1

InChIKey:

LUWVSODOPBYGON-FEZPVXCISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	[H]/N=C/[C@@H]1CCCN1C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O
CACTVS 3.385	OC12C[C@H]3C[C@@H](C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C=N
OpenEye OEToolkits 1.7.6	C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C=N
CACTVS 3.385	OC12C[CH]3C[CH](C1)CC(C3)(C2)NCC(=O)N4CCC[CH]4C=N
ACDLabs 12.01	O=C(N1C(CCC1)\C=N)CNC24CC3CC(C2)CC(C3)(O)C4

Name:

2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne;
Vildagliptin, bound form

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).