BioLiP

PDB

BioLiP

PDB CCD ID:

9HR

Number of entries in BioLiP:

Chemical formula:

C26 H36 F N5 O2

InChI:

InChI=1S/C26H36FN5O2/c1-5-18-13-24(34)22(27)14-21(18)19-11-20-15-29-26(28-9-7-6-8-10-32(3)4)31-25(20)23(12-19)30-17(2)16-33/h11-15,17,30,33-34H,5-10,16H2,1-4H3,(H,28,29,31)/t17-/m0/s1

InChIKey:

XUZGLJHOFPPBEF-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cc(c(cc1c2cc3cnc(nc3c(c2)NC(C)CO)NCCCCCN(C)C)F)O
OpenEye OEToolkits 2.0.7	CCc1cc(c(cc1c2cc3cnc(nc3c(c2)N[C@@H](C)CO)NCCCCCN(C)C)F)O
CACTVS 3.385	CCc1cc(O)c(F)cc1c2cc(N[C@@H](C)CO)c3nc(NCCCCCN(C)C)ncc3c2
CACTVS 3.385	CCc1cc(O)c(F)cc1c2cc(N[CH](C)CO)c3nc(NCCCCCN(C)C)ncc3c2

Name:

4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol

ChEMBL:

CHEMBL5075556

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).