BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8H

Number of entries in BioLiP:

Chemical formula:

C27 H30 F N7 O

InChI:

InChI=1S/C27H30FN7O/c1-18(2)35-17-30-24(19-4-6-20(28)7-5-19)25(35)26-29-16-23(32-26)27(36)31-21-8-10-22(11-9-21)34-14-12-33(3)13-15-34/h4-11,16-18H,12-15H2,1-3H3,(H,29,32)(H,31,36)

InChIKey:

ZVDNXHUSIKGTSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)n1cnc(c1c2[nH]cc(n2)C(=O)Nc3ccc(cc3)N4CCN(CC4)C)c5ccc(cc5)F
CACTVS 3.385	CC(C)n1cnc(c2ccc(F)cc2)c1c3[nH]cc(n3)C(=O)Nc4ccc(cc4)N5CCN(C)CC5

Name:

Rentosertib;
INS018_055

ChEMBL:

CHEMBL5969552

DrugBank:

DB18083

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).