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BioLiP

PDB CCD ID: RCH
Number of entries in BioLiP: 1
Chemical formula: C32 H31 N3 O5 S
InChI: InChI=1S/C32H31N3O5S/c1-18-14-20(30(37)34-31(2,3)4)16-21(33-18)10-8-19-9-12-24-26(15-19)40-29-27(24)28(36)23-13-11-22(35-41(7,38)39)17-25(23)32(29,5)6/h9,11-17,35H,1-7H3,(H,34,37)
InChIKey: DCGOHGQJHJXBGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N[S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.6Cc1cc(cc(n1)C#Cc2ccc3c(c2)oc4c3C(=O)c5ccc(cc5C4(C)C)NS(=O)(=O)C)C(=O)NC(C)(C)C
Name:N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide
ChEMBL: CHEMBL4457566
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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