BioLiP

PDB

BioLiP

PDB CCD ID:

KHQ

Number of entries in BioLiP:

Chemical formula:

C28 H31 F3 N8 O

InChI:

InChI=1S/C28H31F3N8O/c1-18(37-8-10-38(11-9-37)26(40)14-28(29,30)31)20-6-7-32-25(13-20)36-27-34-23-5-4-21(12-24(23)35-27)22-15-33-39(17-22)16-19-2-3-19/h4-7,12-13,15,17-19H,2-3,8-11,14,16H2,1H3,(H2,32,34,35,36)/t18-/m1/s1

InChIKey:

WEFRCKPVMWDRAK-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cnn(c4)CC5CC5)N6CCN(CC6)C(=O)CC(F)(F)F
OpenEye OEToolkits 2.0.7	CC(c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cnn(c4)CC5CC5)N6CCN(CC6)C(=O)CC(F)(F)F
CACTVS 3.385	C[CH](N1CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4ccc(cc4n3)c5cnn(CC6CC6)c5)c2
CACTVS 3.385	C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4ccc(cc4n3)c5cnn(CC6CC6)c5)c2

Name:

1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one

ChEMBL:

CHEMBL4435393

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).