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BioLiP

PDB CCD ID: JM2
Number of entries in BioLiP: 2
Chemical formula: C8 H17 N3 O2 S
InChI: InChI=1S/C8H17N3O2S/c1-14-5-7(10)11-4-2-3-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1
InChIKey: VXQPBNRYLWZLLJ-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(\CSC)/NCCC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.0CSCC(=N)NCCCC(C(=O)O)N
CACTVS 3.352CSCC(=N)NCCC[C@H](N)C(O)=O
ACDLabs 11.02O=C(O)C(N)CCCNC(=[N@H])CSC
CACTVS 3.352CSCC(=N)NCCC[CH](N)C(O)=O
Name:N~5~-[2-(methylsulfanyl)ethanimidoyl]-L-ornithine
ZINC: ZINC000044713351
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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