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BioLiP

PDB CCD ID: Y36
Number of entries in BioLiP: 1
Chemical formula: C29 H30 N6 O3 S
InChI: InChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3
InChIKey: LWAOKJXRYBDGOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC)C
ACDLabs 12.01c2(cc(C1=CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)(c5ncccc5)C)NS(CC)(=O)=O
CACTVS 3.385CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC
Name:N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
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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