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BioLiP

PDB CCD ID: 00W
Number of entries in BioLiP: 0
Chemical formula: C7 H16 N4 O3
InChI: InChI=1S/C7H16N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1
InChIKey: FSZGZFKATFQIEP-WHFBIAKZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(O)C(N)CCCNC(=[N@H])N
OpenEye OEToolkits 1.7.0C(CC(C(C(=O)O)O)N)CNC(=N)N
CACTVS 3.370N[C@@H](CCCNC(N)=N)[C@H](O)C(O)=O
CACTVS 3.370N[CH](CCCNC(N)=N)[CH](O)C(O)=O
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)O)O)N
Name:3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid
ZINC: ZINC000064746466
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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