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BioLiP

PDB CCD ID: EN5
Number of entries in BioLiP: 3
Chemical formula: C27 H53 N5 O4
InChI: InChI=1S/C27H53N5O4/c28-18-11-5-3-1-2-4-9-16-25(34)31-24(21-33)27(36)32-23(15-10-12-19-29)26(35)30-20-17-22-13-7-6-8-14-22/h22-24,33H,1-21,28-29H2,(H,30,35)(H,31,34)(H,32,36)/t23-,24-/m0/s1
InChIKey: OVRFOVZVAWIPDE-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCCCCCCCC(=O)N[CH](CO)C(=O)N[CH](CCCCN)C(=O)NCCC1CCCCC1
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCCCCN
OpenEye OEToolkits 1.7.6C1CCC(CC1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCCCCCCCCN
OpenEye OEToolkits 1.7.6C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCN
CACTVS 3.385NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1
Name:N-(10-aminodecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
ZINC: ZINC000098208834
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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