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BioLiP

PDB CCD ID: SBB
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N3 O3 S
InChI: InChI=1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1
InChIKey: FSRPBGBMEKDSIJ-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2
CACTVS 3.341CC[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2
OpenEye OEToolkits 1.5.0CC[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc[nH]3
OpenEye OEToolkits 1.5.0CCC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc[nH]3
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)C(=O)NCC(c2cc3c(cc2)ncc3)CC
Name:N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE
DrugBank: DB03596
ZINC: ZINC000005493884
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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