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BioLiP

PDB CCD ID: FI4
Number of entries in BioLiP: 1
Chemical formula: C20 H16 Cl F2 N5 O2
InChI: InChI=1S/C20H16ClF2N5O2/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28)/t10-/m0/s1
InChIKey: ULOWCFSJXCABBL-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc3[nH]nc(c4ccccc4Cl)c13
CACTVS 3.341C[CH](O)CNc1nc(Oc2ccc(F)cc2F)nc3[nH]nc(c4ccccc4Cl)c13
ACDLabs 10.04Fc4ccc(Oc1nc2c(c(n1)NCC(O)C)c(nn2)c3ccccc3Cl)c(F)c4
OpenEye OEToolkits 1.5.0CC(CNc1c2c(n[nH]c2nc(n1)Oc3ccc(cc3F)F)c4ccccc4Cl)O
OpenEye OEToolkits 1.5.0C[C@@H](CNc1c2c(n[nH]c2nc(n1)Oc3ccc(cc3F)F)c4ccccc4Cl)O
Name:(2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
ZINC: ZINC000058631472
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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