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BioLiP Library

PDB CCD ID: 9CP
Number of entries in BioLiP: 1
Chemical formula: C8 H13 N3 O6 S
InChI: InChI=1S/C8H13N3O6S/c1-5-2-7(8(9)13)11(4-12)3-6(5)10-17-18(14,15)16/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7-/m0/s1
InChIKey: XVMABMMPQCPJKI-BQBZGAKWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385CC1=C[C@H](N(C[C@@H]1NO[S](O)(=O)=O)C=O)C(N)=O
ACDLabs 12.01C1(C=C(C)C(CN1C=O)NOS(O)(=O)=O)C(=O)N
OpenEye OEToolkits 2.0.6CC1=CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385CC1=C[CH](N(C[CH]1NO[S](O)(=O)=O)C=O)C(N)=O
Name:(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
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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