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BioLiP

PDB CCD ID: 8Y0
Number of entries in BioLiP: 1
Chemical formula: C41 H51 F3 N6 O5
InChI: InChI=1S/C41H51F3N6O5/c42-41(43,44)40(55)46-26-18-11-13-25-36(52)49-30-31-20-14-15-22-33(31)39-38(34-23-16-17-24-35(34)49)47-48-50(39)27-19-10-8-6-4-2-1-3-5-7-9-12-21-32(51)28-45-29-37(53)54/h12,14-17,20-24,28H,1-11,13,18-19,25-27,29-30H2,(H,46,55)(H,53,54)/b21-12+,45-28+
InChIKey: XTXBLKQONYTAIB-ABCDOUFNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCCCCCCCC/C=C/C(=O)/C=N/CC(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F
CACTVS 3.385OC(=O)CN=CC(=O)/C=C/CCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCCCCCCCCC=CC(=O)C=NCC(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F
CACTVS 3.385OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F
Name:(E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine
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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