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BioLiP

PDB CCD ID: KR5
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N4 O3 S
InChI: InChI=1S/C14H18N4O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-12-3-5-13(6-4-12)22(15,20)21/h3-6,9,16H,7-8H2,1-2H3,(H2,15,20,21)
InChIKey: SQGUOOCGLKRFBU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(n(n1)C(=O)CCNc2ccc(cc2)S(=O)(=O)N)C
ACDLabs 12.01O=C(n1nc(cc1C)C)CCNc2ccc(cc2)S(=O)(=O)N
CACTVS 3.385Cc1cc(C)n(n1)C(=O)CCNc2ccc(cc2)[S](N)(=O)=O
Name:4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide
ZINC: ZINC000219082714
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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