BioLiP

PDB

BioLiP

PDB CCD ID:

9I2

Number of entries in BioLiP:

Chemical formula:

C19 H21 F N4 O2

InChI:

InChI=1S/C19H21FN4O2/c1-3-11-6-17(26)15(20)7-14(11)12-4-13-8-22-19(21)24-18(13)16(5-12)23-10(2)9-25/h4-8,10,23,25-26H,3,9H2,1-2H3,(H2,21,22,24)/t10-/m0/s1

InChIKey:

LICCUQPKNWSBNT-JTQLQIEISA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL5078647

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).