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BioLiP

PDB CCD ID: 7LM
Number of entries in BioLiP: 3
Chemical formula: C36 H63 N O9
InChI: InChI=1S/C36H63NO9/c1-2-3-4-11-19-24-31(40)37-28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)32(41)29(39)23-18-13-10-8-6-5-7-9-12-15-20-27-21-16-14-17-22-27/h14,16-17,21-22,28-30,32-36,38-39,41-44H,2-13,15,18-20,23-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1
InChIKey: YDGPBAWHWVHKQP-QNAIHFNASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCc2ccccc2
CACTVS 3.385CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCc2ccccc2
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCc2ccccc2)O)O
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCc2ccccc2)O)O
ACDLabs 12.01C1(OC(C(O)C(C1O)O)OCC(NC(CCCCCCC)=O)C(O)C(O)CCCCCCCCCCCCc2ccccc2)CO
Name:N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-16-phenylhexadecan-2-yl]octanamide
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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