BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6Z

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N7 O

InChI:

InChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1

InChIKey:

DTWUUAFTYSMNQX-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCn1c-2c(cn1)Cc3c(nn(n3)C)-c4ccc(cc4[C@H](Oc5cc2cnc5N)C)F
CACTVS 3.385	CCn1ncc2Cc3nn(C)nc3c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12
OpenEye OEToolkits 2.0.7	CCn1c-2c(cn1)Cc3c(nn(n3)C)-c4ccc(cc4C(Oc5cc2cnc5N)C)F
CACTVS 3.385	CCn1ncc2Cc3nn(C)nc3c4ccc(F)cc4[C@@H](C)Oc5cc(cnc5N)c12

Name:

Zidesamtinib

ChEMBL:

CHEMBL5314497

DrugBank:

DB21623

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).