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BioLiP

PDB CCD ID: JM4
Number of entries in BioLiP: 2
Chemical formula: C11 H23 N3 O2 S
InChI: InChI=1S/C11H23N3O2S/c1-8(2)17-7-5-10(13)14-6-3-4-9(12)11(15)16/h8-9H,3-7,12H2,1-2H3,(H2,13,14)(H,15,16)/t9-/m0/s1
InChIKey: YRGYNHWJLFBYTL-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)SCCC(=N)NCCC[C@H](N)C(O)=O
CACTVS 3.352CC(C)SCCC(=N)NCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)SCCC(=N)NCCCC(C(=O)O)N
OpenEye OEToolkits 1.7.0[H]/N=C(/CCSC(C)C)\NCCC[C@@H](C(=O)O)N
ACDLabs 11.02O=C(O)C(N)CCCNC(=[N@H])CCSC(C)C
Name:N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine
ZINC: ZINC000044713555
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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