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BioLiP

PDB CCD ID: SMZ
Number of entries in BioLiP: 2
Chemical formula: C7 H15 N3 O2 S
InChI: InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
InChIKey: NGVMVBQRKZPFLB-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/NCCC[C@@H](C(=O)O)N)\SC
CACTVS 3.341CSC(=N)NCCC[CH](N)C(O)=O
CACTVS 3.341CSC(=N)NCCC[C@H](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCCNC(=[N@H])SC
OpenEye OEToolkits 1.5.0[H]N=C(NCCCC(C(=O)O)N)SC
Name:N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine;
S-methyl-L-thiocitrulline
ChEMBL: CHEMBL106516
ZINC: ZINC000006019622
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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