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BioLiP

PDB CCD ID: 0US
Number of entries in BioLiP: 1
Chemical formula: C30 H39 N5 O4 S
InChI: InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+
InChIKey: LWJAHJMKAARBCO-WZJNIGMMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[CH]1CC[CH](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24
ACDLabs 12.01O=S(=O)(NC/C=C)c1cccc(c1)C(=O)Nc2nc4cc(ccc4n2C3CCC(CO)CC3)CN5CCCCC5
CACTVS 3.370OC[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24
OpenEye OEToolkits 1.7.6C=CCNS(=O)(=O)c1cccc(c1)C(=O)Nc2nc3cc(ccc3n2C4CCC(CC4)CO)CN5CCCCC5
Name:N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide
ChEMBL: CHEMBL2172322
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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