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BioLiP

PDB CCD ID: 5VW
Number of entries in BioLiP: 5
Chemical formula: C11 H20 N4 O7 S
InChI: InChI=1S/C11H20N4O7S/c16-7-15-6-8(13-22-23(18,19)20)1-2-10(15)11(17)14-21-9-3-4-12-5-9/h7-10,12-13H,1-6H2,(H,14,17)(H,18,19,20)/t8-,9+,10+/m1/s1
InChIKey: RTYOMSYVLRQWIH-UTLUCORTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NOC2CCNC2
OpenEye OEToolkits 2.0.4C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NO[C@H]2CCNC2
CACTVS 3.385O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NO[CH]2CCNC2
CACTVS 3.385O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NO[C@H]2CCNC2
Name:[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate;
FPI-1465, bound form
ZINC: ZINC000263620995
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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