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BioLiP

PDB CCD ID: OTX
Number of entries in BioLiP: 1
Chemical formula: C23 H18 Cl2 F3 N9 O2
InChI: InChI=1S/C23H18Cl2F3N9O2/c1-34-19(9-29-32-34)14-8-30-35(10-14)16(6-7-39-23(27)28)17-4-2-13(11-37(17)38)21-18(5-3-15(24)22(21)26)36-12-20(25)31-33-36/h2-5,8-12,16,23H,6-7H2,1H3/t16-/m1/s1
InChIKey: BETDGMHNHGHORO-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nncc1c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5
OpenEye OEToolkits 2.0.7Cn1c(cnn1)c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl
CACTVS 3.385Cn1nncc1c2cnn(c2)[CH](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5
OpenEye OEToolkits 2.0.7Cn1c(cnn1)c2cnn(c2)C(CCOC(F)F)c3ccc(c[n+]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl
ACDLabs 12.01Clc1cn(nn1)c1ccc(Cl)c(F)c1c1c[n+]([O-])c(cc1)C(CCOC(F)F)n1cc(cn1)c1cnnn1C
Name:2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine
ChEMBL: CHEMBL5170592
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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