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BioLiP

PDB CCD ID: IJI
Number of entries in BioLiP: 1
Chemical formula: C11 H19 N5 O2
InChI: InChI=1S/C11H19N5O2/c1-3-6-14-10(18)9(16-8(2)17)5-4-7-15-11(12)13/h3,6,9H,1,4-5,7H2,2H3,(H,16,17)(H4,12,13,15)/b14-6-/t9-/m0/s1
InChIKey: SPVSLQNYRIRMJN-VYJZUSIPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH](CCCNC(N)=N)C(=O)N=CC=C
CACTVS 3.385CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N=CC=C
OpenEye OEToolkits 2.0.7CC(=O)NC(CCCNC(=N)N)C(=O)N=CC=C
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCC[C@@H](C(=O)N=CC=C)NC(=O)C
Name:(2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide
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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