BioLiP

PDB

BioLiP

PDB CCD ID:

K9U

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl2 F3 N4 O3

InChI:

InChI=1S/C24H21Cl2F3N4O3/c25-17-6-5-14(11-18(17)26)32-9-10-33(20(13-32)22(35)30-8-7-24(27,28)29)23(36)16-12-21(34)31-19-4-2-1-3-15(16)19/h1-6,11-12,20H,7-10,13H2,(H,30,35)(H,31,34)/t20-/m0/s1

InChIKey:

QFILEVBXLNLABP-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(C[C@H]3C(=O)NCCC(F)(F)F)c4ccc(c(c4)Cl)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3C(=O)NCCC(F)(F)F)c4ccc(c(c4)Cl)Cl
CACTVS 3.385	FC(F)(F)CCNC(=O)[CH]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23)c4ccc(Cl)c(Cl)c4
CACTVS 3.385	FC(F)(F)CCNC(=O)[C@@H]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23)c4ccc(Cl)c(Cl)c4

Name:

(2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-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).