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BioLiP

PDB CCD ID: VGY
Number of entries in BioLiP: 3
Chemical formula: C24 H22 Cl F N4 O
InChI: InChI=1S/C24H22ClFN4O/c1-14(17-6-4-5-7-20(17)26)30-22-18-10-15(8-9-21(18)27-13-19(22)25)16-11-28-23(29-12-16)24(2,3)31/h4-14,31H,1-3H3,(H,27,30)/t14-/m1/s1
InChIKey: TZXWJHVVESOPPE-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1F)Nc2c3cc(ccc3ncc2Cl)c4cnc(nc4)C(C)(C)O
CACTVS 3.385C[C@@H](Nc1c(Cl)cnc2ccc(cc12)c3cnc(nc3)C(C)(C)O)c4ccccc4F
CACTVS 3.385C[CH](Nc1c(Cl)cnc2ccc(cc12)c3cnc(nc3)C(C)(C)O)c4ccccc4F
ACDLabs 12.01n1c(C(C)(C)O)ncc(c1)c3cc4c(NC(C)c2c(cccc2)F)c(Cl)cnc4cc3
OpenEye OEToolkits 2.0.7CC(c1ccccc1F)Nc2c3cc(ccc3ncc2Cl)c4cnc(nc4)C(C)(C)O
Name:2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
ChEMBL: CHEMBL4787001
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)(download the PDF file).
  • 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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