BioLiP

PDB

BioLiP

PDB CCD ID:

M3U

Number of entries in BioLiP:

Chemical formula:

C14 H15 F2 N5 O3

InChI:

InChI=1S/C14H15F2N5O3/c1-17-12(22)11-3-8(24-14(15)16)6-21(11)13(23)7-2-9-10(18-4-7)5-19-20-9/h2,4-5,8,11,14H,3,6H2,1H3,(H,17,22)(H,19,20)/t8-,11+/m0/s1

InChIKey:

IIQVNHRKCWVSPV-GZMMTYOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)[C@H]1C[C@@H](CN1C(=O)c2cc3c(c[nH]n3)nc2)OC(F)F
CACTVS 3.385	CNC(=O)[C@H]1C[C@@H](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F
OpenEye OEToolkits 2.0.7	CNC(=O)C1CC(CN1C(=O)c2cc3c(c[nH]n3)nc2)OC(F)F
CACTVS 3.385	CNC(=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F

Name:

(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-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).