BioLiP

PDB

BioLiP

PDB CCD ID:

A1JSO

Number of entries in BioLiP:

Chemical formula:

C33 H29 F2 N5 O4 S

InChI:

InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)

InChIKey:

WLAVZAAODLTUSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCNCc1ccc(nc1)c2sc3c(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)cc4F)ccnc3c2
OpenEye OEToolkits 2.0.7	COCCNCc1ccc(nc1)c2cc3c(s2)c(ccn3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F

Name:

Sitravatinib;
N1'-[3-fluoranyl-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

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).