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BioLiP

PDB CCD ID: SRW
Number of entries in BioLiP: 7
Chemical formula: C26 H31 F N4 O2
InChI: InChI=1S/C26H31FN4O2/c1-30(15-16-32)19-7-8-22-21(17-19)24(29-25(28-22)26(27)11-12-26)31-13-9-18(10-14-31)20-5-3-4-6-23(20)33-2/h3-8,17-18,32H,9-16H2,1-2H3
InChIKey: BLWXTJQMEBQCIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CCO)c1ccc2c(c1)c(nc(n2)C3(CC3)F)N4CCC(CC4)c5ccccc5OC
CACTVS 3.385COc1ccccc1C2CCN(CC2)c3nc(nc4ccc(cc34)N(C)CCO)C5(F)CC5
ACDLabs 12.01COc5c(C4CCN(c2nc(C1(CC1)F)nc3ccc(cc23)N(CCO)C)CC4)cccc5
Name:2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol
ChEMBL: CHEMBL4576388
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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