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BioLiP

PDB CCD ID: CD7
Number of entries in BioLiP: 2
Chemical formula: C12 H19 N5 O7 S
InChI: InChI=1S/C12H19N5O7S/c13-9-1-2-10(16(6-9)7-18)12(20)15-14-11(19)8-3-4-17(5-8)24-25(21,22)23/h7-8,10,13H,1-6H2,(H,14,19)(H,15,20)(H,21,22,23)/b13-9-/t8-,10+/m1/s1
InChIKey: APRDZKRWJZJQAT-NBGMFQDKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)ON1CC[CH](C1)C(=O)NNC(=O)[CH]2CCC(=N)CN2C=O
ACDLabs 12.01O=CN1C(CCC(/C1)=N)C(NNC(=O)C2CCN(OS(=O)(=O)O)C2)=O
OpenEye OEToolkits 2.0.6[H]/N=C\1/CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCN(C2)OS(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)ON1CC[C@H](C1)C(=O)NNC(=O)[C@@H]2CCC(=N)CN2C=O
OpenEye OEToolkits 2.0.6C1CC(=N)CN(C1C(=O)NNC(=O)C2CCN(C2)OS(=O)(=O)O)C=O
Name:(2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide;
open form - WCK 5153
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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