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BioLiP

PDB CCD ID: SPC
Number of entries in BioLiP: 2
Chemical formula: C13 H19 N3 O6 S
InChI: InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
InChIKey: OJLWCTMBGWSVFC-JOYOIKCWSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N2C(C(=O)NO)CC(NOC)C2
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[N@@]2CC(C[C@@H]2C(=O)NO)NOC
CACTVS 3.341CON[CH]1C[CH](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NOC
CACTVS 3.341CON[C@H]1C[C@@H](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)NO
Name:N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE
DrugBank: DB01877
ZINC: ZINC000005888057
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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