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BioLiP Library

PDB CCD ID: NR2
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N3 O5 S2
InChI: InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(cc1)C)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
Name:N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE
ChEMBL: CHEMBL78755
DrugBank: DB08301
ZINC: ZINC000026474822
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)(download the PDF file).
  • 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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