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BioLiP

PDB CCD ID: FZC
Number of entries in BioLiP: 1
Chemical formula: C25 H26 Cl N5 O2
InChI: InChI=1S/C25H26ClN5O2/c1-14-8-9-28-25(29-14)33-19-6-7-20(21(26)13-19)16-10-22-24(15(2)30-31-22)23(11-16)32-18-5-3-4-17(27)12-18/h6-11,13,17-18H,3-5,12,27H2,1-2H3,(H,30,31)/t17-,18+/m1/s1
InChIKey: NKDAXLGSBPGRHC-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccnc(Oc2ccc(c(Cl)c2)c3cc4[nH]nc(C)c4c(O[C@H]5CCC[C@@H](N)C5)c3)n1
OpenEye OEToolkits 2.0.7Cc1ccnc(n1)Oc2ccc(c(c2)Cl)c3cc4c(c(n[nH]4)C)c(c3)O[C@H]5CCC[C@H](C5)N
CACTVS 3.385Cc1ccnc(Oc2ccc(c(Cl)c2)c3cc4[nH]nc(C)c4c(O[CH]5CCC[CH](N)C5)c3)n1
OpenEye OEToolkits 2.0.7Cc1ccnc(n1)Oc2ccc(c(c2)Cl)c3cc4c(c(n[nH]4)C)c(c3)OC5CCCC(C5)N
Name:(1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine
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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