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BioLiP

PDB CCD ID: CMW
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O4 S
InChI: InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
InChIKey: ITYCDQJBLCTIID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2
CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2
ACDLabs 10.04O=C(OCCCNS(=O)(=O)c1ccc(cc1)C)Nc2ccncc2
Name:3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate
ChEMBL: CHEMBL1231847
DrugBank: DB07572
ZINC: ZINC000003127350
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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