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BioLiP

PDB CCD ID: 1RU
Number of entries in BioLiP: 4
Chemical formula: C23 H22 Cl2 F N5 O2
InChI: InChI=1S/C23H22Cl2FN5O2/c1-12(19-17(24)2-3-18(26)20(19)25)33-22-21-15(9-29-23(22)27)16(11-32-21)13-8-30-31(10-13)14-4-6-28-7-5-14/h2-3,8-12,14,28H,4-7H2,1H3,(H2,27,29)/t12-/m1/s1
InChIKey: RFKWZWJQRQCLJF-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(F)c(Cl)c1C(Oc3c2occ(c2cnc3N)c4cn(nc4)C5CCNCC5)C
OpenEye OEToolkits 1.7.6CC(c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 1.7.6C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5
CACTVS 3.370C[CH](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl
CACTVS 3.370C[C@@H](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl
Name:7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
ChEMBL: CHEMBL2401813
ZINC: ZINC000096273068
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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