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BioLiP

PDB CCD ID: ENF
Number of entries in BioLiP: 1
Chemical formula: C41 H79 N5 O5
InChI: InChI=1S/C41H75N5O5/c1-2-3-4-5-6-7-8-9-11-14-20-28-38(48)43-32-24-16-13-10-12-15-21-29-39(49)45-37(34-47)41(51)46-36(27-22-23-31-42)40(50)44-33-30-35-25-18-17-19-26-35/h5-6,10,12,35-37,47H,2-4,7-9,11,13-34,42H2,1H3,(H,43,48)(H,44,50)(H,45,49)(H,46,51)/b6-5+,12-10+/t36-,37-/m0/s1
InChIKey: QIQBRVNLNJERKS-FBKDKWTRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC(=O)NCCCCCCCCCC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCCC1CCCCC1
CACTVS 3.385CCCCCCCCCCCCCC(=O)NCCCCCCCCCC(=O)N[CH](CO)C(=O)N[CH](CCCCN)C(=O)NCCC1CCCCC1
ACDLabs 12.01O=C(NCCCC/C=C/CCCC(=O)NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCC/C=C/CCCC
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCCCCCCCCCCCCC(=O)NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1
Name:N-{(5E)-10-[(9E)-tetradec-9-enoylamino]dec-5-enoyl}-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
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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