BioLiP

PDB

BioLiP

PDB CCD ID:

KJB

Number of entries in BioLiP:

Chemical formula:

C28 H33 F3 N8 O2

InChI:

InChI=1S/C28H33F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18,27,35-36H,8-11,14H2,1-3H3,(H,33,37)/t18-,27+/m1/s1

InChIKey:

PETZDHZEDSUUQC-CLYVBNDRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1ccnc(c1)N[C@H]2Nc3ccc(cc3N2)c4c(cncn4)OC(C)C)N5CCN(CC5)C(=O)CC(F)(F)F
OpenEye OEToolkits 2.0.7	CC(C)Oc1cncnc1c2ccc3c(c2)NC(N3)Nc4cc(ccn4)C(C)N5CCN(CC5)C(=O)CC(F)(F)F
CACTVS 3.385	CC(C)Oc1cncnc1c2ccc3N[CH](Nc4cc(ccn4)[CH](C)N5CCN(CC5)C(=O)CC(F)(F)F)Nc3c2
CACTVS 3.385	CC(C)Oc1cncnc1c2ccc3N[C@H](Nc4cc(ccn4)[C@@H](C)N5CCN(CC5)C(=O)CC(F)(F)F)Nc3c2
ACDLabs 12.01	CC(c1ccnc(NC2Nc3ccc(cc3N2)c2ncncc2OC(C)C)c1)N1CCN(CC1)C(=O)CC(F)(F)F

Name:

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

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).