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BioLiP

PDB CCD ID: R0W
Number of entries in BioLiP: 1
Chemical formula: C17 H14 F2 N4 O3
InChI: InChI=1S/C17H14F2N4O3/c18-9-1-2-10-11(3-9)22-13-12(10)14(21-8-20-13)23-4-16(6-26-7-16)17(19,5-23)15(24)25/h1-3,8H,4-7H2,(H,24,25)(H,20,21,22)/t17-/m0/s1
InChIKey: SKYVYAVECIKOMJ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(COC5)C(C4)(C(=O)O)F
CACTVS 3.385OC(=O)[C]1(F)CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@](C5(C4)COC5)(C(=O)O)F
ACDLabs 12.01O=C(O)C1(F)CN(CC21COC2)c1ncnc2[NH]c3cc(F)ccc3c12
CACTVS 3.385OC(=O)[C@@]1(F)CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34
Name:(8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid
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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