BioLiP

PDB

BioLiP

PDB CCD ID:

A1JMR

Number of entries in BioLiP:

Chemical formula:

C28 H31 F4 N5 O2

InChI:

InChI=1S/C28H31F4N5O2/c1-33-27(38)18-9-10-24(26(14-18)39-3)34-12-5-6-19-15-20-22(35-23-11-13-36(2)16-21(23)29)7-4-8-25(20)37(19)17-28(30,31)32/h4,7-10,14-15,21,23,34-35H,11-13,16-17H2,1-3H3,(H,33,38)/t21-,23+/m0/s1

InChIKey:

NKRKBSQLUPEVCZ-JTHBVZDNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1ccc(NCC#Cc2cc3c(N[CH]4CCN(C)C[CH]4F)cccc3n2CC(F)(F)F)c(OC)c1
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)N[C@@H]4CCN(C[C@@H]4F)C
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCN(CC4F)C
CACTVS 3.385	CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1

Name:

4-[3-[4-[[(3~{S},4~{R})-3-fluoranyl-1-methyl-piperidin-4-yl]amino]-1-[2,2,2-tris(fluoranyl)ethyl]indol-2-yl]prop-2-ynylamino]-3-methoxy-~{N}-methyl-benzamide

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).