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BioLiP

PDB CCD ID: 7HS
Number of entries in BioLiP: 4
Chemical formula: C14 H28 N6 O3
InChI: InChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1
InChIKey: VZSVGUHOHBMCOO-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)C
CACTVS 3.385CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C=O
CACTVS 3.385CC(=O)N[CH](CCCCN)C(=O)N[CH](CCCNC(N)=N)C=O
OpenEye OEToolkits 2.0.6CC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C=O
Name:(S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide
ChEMBL: CHEMBL4542342
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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