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BioLiP

PDB CCD ID: 4HX
Number of entries in BioLiP: 2
Chemical formula: C11 H22 N8 O5
InChI: InChI=1S/C11H22N8O5/c12-7(2-1-3-15-11(14)17-19(23)24)10(21)18(22)6-4-8(9(13)20)16-5-6/h6-8,16,22H,1-5,12H2,(H2,13,20)(H3,14,15,17)/t6-,7+,8+/m1/s1
InChIKey: CTHMJCQUZVLLJU-CSMHCCOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[C@H]1CN[C@@H](C1)C(N)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/NCCC[C@@H](C(=O)N([C@@H]1C[C@H](NC1)C(=O)N)O)N)\N[N+](=O)[O-]
ACDLabs 10.04O=C(N)C1NCC(N(O)C(=O)C(N)CCCNC(=[N@H])N[N+]([O-])=O)C1
CACTVS 3.341N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[CH]1CN[CH](C1)C(N)=O
OpenEye OEToolkits 1.5.0[H]N=C(NCCCC(C(=O)N(C1CC(NC1)C(=O)N)O)N)N[N+](=O)[O-]
Name:(4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-L-PROLINAMIDE;
4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLINE AMIDE
ChEMBL: CHEMBL427286
ZINC: ZINC000014977543
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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