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BioLiP Library

PDB CCD ID: A1H4F
Number of entries in BioLiP: 0
Chemical formula: C21 H31 N3 O7
InChI: InChI=1S/C21H31N3O7/c1-13(25)31-20-17(23-11-18(20)26)10-14-5-7-15(8-6-14)30-12-19(27)24-16(21(28)29)4-2-3-9-22/h5-8,16-18,20,23,26H,2-4,9-12,22H2,1H3,(H,24,27)(H,28,29)/t16-,17+,18-,20-/m0/s1
InChIKey: IZMYQNBWNCVEHB-DMUMMCEESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](CCCCN)C(=O)O)O
OpenEye OEToolkits 2.0.7CC(=O)OC1C(CNC1Cc2ccc(cc2)OCC(=O)NC(CCCCN)C(=O)O)O
CACTVS 3.385CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC(=O)N[CH](CCCCN)C(O)=O)cc2
CACTVS 3.385CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2ccc(OCC(=O)N[C@@H](CCCCN)C(O)=O)cc2
Name:(2S)-2-[2-[4-[[(2R,3S,4S)-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic 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)(download the PDF file).
  • 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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