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BioLiP

PDB CCD ID: 0G5
Number of entries in BioLiP: 0
Chemical formula: C12 H15 I N2 O3
InChI: InChI=1S/C12H15IN2O3/c13-9-4-1-3-8(7-9)11(16)15-6-2-5-10(14)12(17)18/h1,3-4,7,10H,2,5-6,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKey: ZXXSCSOQVZWLAM-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)I)C(=O)NCCC[C@@H](C(=O)O)N
CACTVS 3.370N[C@@H](CCCNC(=O)c1cccc(I)c1)C(O)=O
ACDLabs 12.01O=C(c1cc(I)ccc1)NCCCC(C(=O)O)N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)I)C(=O)NCCCC(C(=O)O)N
CACTVS 3.370N[CH](CCCNC(=O)c1cccc(I)c1)C(O)=O
Name:N~5~-(3-iodobenzoyl)-L-ornithine
ZINC: ZINC000098207803
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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