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BioLiP

PDB CCD ID: JM6
Number of entries in BioLiP: 4
Chemical formula: C10 H21 N3 O2 S
InChI: InChI=1S/C10H21N3O2S/c1-16-7-3-5-9(12)13-6-2-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1
InChIKey: BHXCYHGJTSQWOB-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CSCCCC(=N)NCCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.0[H]/N=C(/CCCSC)\NCCC[C@@H](C(=O)O)N
ACDLabs 11.02O=C(O)C(N)CCCNC(=[N@H])CCCSC
OpenEye OEToolkits 1.7.0CSCCCC(=N)NCCCC(C(=O)O)N
CACTVS 3.352CSCCCC(=N)NCCC[CH](N)C(O)=O
Name:N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine
ZINC: ZINC000044713549
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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