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BioLiP

PDB CCD ID: 2KJ
Number of entries in BioLiP: 2
Chemical formula: C8 H18 N4 O3
InChI: InChI=1S/C8H18N4O3/c1-2-15-12-8(10)11-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)/t6-/m0/s1
InChIKey: RVVPNRVWAPOQMA-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCONC(=N)NCCCC(C(=O)O)N
CACTVS 3.370CCONC(=N)NCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(\NCCC[C@@H](C(=O)O)N)/NOCC
CACTVS 3.370CCONC(=N)NCCC[C@H](N)C(O)=O
ACDLabs 12.01O=C(O)C(N)CCCNC(=[N@H])NOCC
Name:N~5~-(N-ethoxycarbamimidoyl)-L-ornithine
ZINC: ZINC000095920513
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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