BioLiP

PDB

BioLiP

PDB CCD ID:

A1CMW

Number of entries in BioLiP:

Chemical formula:

C25 H21 F3 N8 O

InChI:

InChI=1S/C25H21F3N8O/c1-14(23-30-8-3-9-31-23)36(13-17-6-5-16(11-32-17)25(26,27)28)24(37)15-4-7-20-18(10-15)21-19(22(29)34-20)12-33-35(21)2/h3-12,14H,13H2,1-2H3,(H2,29,34)/t14-/m1/s1

InChIKey:

WIUIEGOKAZIGQY-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)c5ncccn5
OpenEye OEToolkits 3.1.0.0	CC(c1ncccn1)N(Cc2ccc(cn2)C(F)(F)F)C(=O)c3ccc4c(c3)c5c(cnn5C)c(n4)N
OpenEye OEToolkits 3.1.0.0	C[C@H](c1ncccn1)N(Cc2ccc(cn2)C(F)(F)F)C(=O)c3ccc4c(c3)c5c(cnn5C)c(n4)N
ACDLabs 14.52	FC(F)(F)c1ccc(nc1)CN(C(C)c1ncccn1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
CACTVS 3.385	C[CH](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c4cnn(C)c4c3c2)c5ncccn5

Name:

4-amino-1-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-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).