BioLiP

PDB

BioLiP

PDB CCD ID:

WXH

Number of entries in BioLiP:

Chemical formula:

C19 H17 F3 N4 O S

InChI:

InChI=1S/C19H17F3N4OS/c20-19(21,22)10-25-18(27)16-6-14(9-28-16)13-4-12-5-15(26-17(12)24-8-13)11-2-1-3-23-7-11/h2,4-6,8-9,23H,1,3,7,10H2,(H,24,26)(H,25,27)

InChIKey:

BEWNDCDAXDFYBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)CNC(=O)c1scc(c1)c2cnc3[nH]c(cc3c2)C4=CCCNC4
ACDLabs 12.01	FC(F)(F)CNC(=O)c1cc(cs1)c1cnc2[NH]c(cc2c1)C1=CCCNC1
OpenEye OEToolkits 2.0.7	c1c2cc([nH]c2ncc1c3cc(sc3)C(=O)NCC(F)(F)F)C4=CCCNC4

Name:

(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-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).