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BioLiP Library

PDB CCD ID: A1H18
Number of entries in BioLiP: 1
Chemical formula: C21 H22 Cl2 N4 O5 S
InChI: InChI=1S/C21H22Cl2N4O5S/c1-11-9-16(32-19(11)21(29)27-7-5-12(6-8-27)20(28)24-2)33(30,31)26-15-4-3-13(22)17-14(23)10-25-18(15)17/h3-4,9-10,12,25-26H,5-8H2,1-2H3,(H,24,28)
InChIKey: IUAIKPCCBLHWMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(oc1C(=O)N2CCC(CC2)C(=O)NC)S(=O)(=O)Nc3ccc(c4c3[nH]cc4Cl)Cl
CACTVS 3.385CNC(=O)C1CCN(CC1)C(=O)c2oc(cc2C)[S](=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34
Name:1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide
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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