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BioLiP

PDB CCD ID: JM7
Number of entries in BioLiP: 6
Chemical formula: C9 H19 N3 O2 S
InChI: InChI=1S/C9H19N3O2S/c1-2-15-6-8(11)12-5-3-4-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1
InChIKey: GKZCWWBQARDOFD-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCCNC(=[N@H])CSCC
OpenEye OEToolkits 1.7.0[H]/N=C(\CSCC)/NCCC[C@@H](C(=O)O)N
CACTVS 3.370CCSCC(=N)NCCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.0CCSCC(=N)NCCCC(C(=O)O)N
CACTVS 3.370CCSCC(=N)NCCC[CH](N)C(O)=O
Name:N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
ZINC: ZINC000044713378
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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