BioLiP

PDB

BioLiP

PDB CCD ID:

4QJ

Number of entries in BioLiP:

Chemical formula:

C29 H26 F N7 O

InChI:

InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1

InChIKey:

BBIPVJCGIASXJB-PKTZIBPZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5cccc(F)n5)nc2N6[CH]7CCC[CH]7N=C16
OpenEye OEToolkits 2.0.4	CN1C(=O)c2c(nn(c2Nc3ccccc3)Cc4ccc(cc4)c5cccc(n5)F)N6C1=N[C@H]7[C@@H]6CCC7
OpenEye OEToolkits 2.0.4	CN1C(=O)c2c(nn(c2Nc3ccccc3)Cc4ccc(cc4)c5cccc(n5)F)N6C1=NC7C6CCC7
CACTVS 3.385	CN1C(=O)c2c(Nc3ccccc3)n(Cc4ccc(cc4)c5cccc(F)n5)nc2N6[C@H]7CCC[C@H]7N=C16

Name:

(11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

ChEMBL:

CHEMBL3769414

DrugBank:

DB15039

ZINC:

ZINC000142626599

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).