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BioLiP

PDB CCD ID: A1A6I
Number of entries in BioLiP: 2
Chemical formula: C31 H40 F N3 O4
InChI: InChI=1S/C31H40FN3O4/c32-22-7-9-25(27-10-12-31(13-14-31)20-39-27)26(18-22)28(30(36)37)35-16-11-24(19-35)38-17-2-1-5-23-8-6-21-4-3-15-33-29(21)34-23/h6-9,18,24,27-28H,1-5,10-17,19-20H2,(H,33,34)(H,36,37)/t24-,27+,28+/m1/s1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c(n3)NCCC4)C5CCC6(CC6)CO5
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)[C@@H](C(=O)O)N2CC[C@H](C2)OCCCCc3ccc4c(n3)NCCC4)[C@@H]5CCC6(CC6)CO5
CACTVS 3.385OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[CH]5CCC6(CC6)CO5
CACTVS 3.385OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[C@@H]5CCC6(CC6)CO5
ACDLabs 14.52O=C(O)C(N1CCC(OCCCCc2ccc3CCCNc3n2)C1)c1cc(F)ccc1C1CCC2(CC2)CO1
Name:(2S)-{5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid;
MORF-627
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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