SEQ2FUN

BioLiP

PDB CCD ID: A1A6H
Number of entries in BioLiP: 2
Chemical formula: C29 H38 F N3 O4
InChI: InChI=1S/C29H38FN3O4/c30-21-10-12-24(26-8-2-4-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-7-22-11-9-20-6-5-14-31-28(20)32-22/h9-12,18,23,26-27H,1-8,13-17,19H2,(H,31,32)(H,34,35)/t23-,26+,27+/m1/s1
InChIKey: MWFFPXLWFCYACI-NPAAKHOSSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(O)C(c1cc(F)ccc1C1CCCCO1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1
CACTVS 3.385OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[C@@H]5CCCCO5
CACTVS 3.385OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[CH]5CCCCO5
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c(n3)NCCC4)C5CCCCO5
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)[C@@H](C(=O)O)N2CC[C@H](C2)OCCCCc3ccc4c(n3)NCCC4)[C@@H]5CCCCO5
Name:(2S)-{5-fluoro-2-[(2S)-oxan-2-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).