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BioLiP Library

PDB CCD ID: 5VR
Number of entries in BioLiP: 4
Chemical formula: C9 H16 N4 O7 S
InChI: InChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1
InChIKey: XVXACCGCTLPGSZ-SFYZADRCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
OpenEye OEToolkits 2.0.4CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NOS(=O)(=O)O
OpenEye OEToolkits 2.0.4CC(=O)NNC(=O)C1CCC(CN1C=O)NOS(=O)(=O)O
CACTVS 3.385CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
Name:[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
ZINC: ZINC000263621240
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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