BioLiP

PDB

BioLiP

PDB CCD ID:

V5U

Number of entries in BioLiP:

Chemical formula:

C22 H23 F3 N8 O3

InChI:

InChI=1S/C22H23F3N8O3/c1-35-17-11-33(8-5-12(17)26)15-4-7-28-9-13(15)32-21(34)19-20(27)30-10-14(31-19)18-16(3-2-6-29-18)36-22(23,24)25/h2-4,6-7,9-10,12,17H,5,8,11,26H2,1H3,(H2,27,30)(H,32,34)/t12-,17+/m0/s1

InChIKey:

FEFAAFLIBQXOAO-YVEFUNNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CO[C@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3c(ncc(n3)c4c(cccn4)OC(F)(F)F)N
ACDLabs 12.01	FC(F)(F)Oc1cccnc1c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC(N)C(C1)OC
OpenEye OEToolkits 2.0.7	COC1CN(CCC1N)c2ccncc2NC(=O)c3c(ncc(n3)c4c(cccn4)OC(F)(F)F)N
CACTVS 3.385	CO[CH]1CN(CC[CH]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F
CACTVS 3.385	CO[C@@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F

Name:

(6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide

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).