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BioLiP

PDB CCD ID: J99
Number of entries in BioLiP: 1
Chemical formula: C23 H24 F N5 O2
InChI: InChI=1S/C23H24FN5O2/c1-12-17-9-15(24)6-7-16(17)23(30)28(2)11-18-20(21(13-4-5-13)27-29(18)3)14-8-19(31-12)22(25)26-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H2,25,26)/t12-/m1/s1
InChIKey: SBEYSILWLYDNSN-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1c2cc(ccc2C(=O)N(Cc3c(c(nn3C)C4CC4)-c5cc(c(nc5)N)O1)C)F
OpenEye OEToolkits 1.7.6C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(c(nn3C)C4CC4)-c5cc(c(nc5)N)O1)C)F
ACDLabs 12.01Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3)C)c(nc4)N)C5CC5)C)C
CACTVS 3.385C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)n(C)nc3C5CC5
CACTVS 3.385C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)n(C)nc3C5CC5
Name:(10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
ChEMBL: CHEMBL3286829
ZINC: ZINC000098209037
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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