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BioLiP

PDB CCD ID: VCV
Number of entries in BioLiP: 1
Chemical formula: C31 H33 N7 O3 S
InChI: InChI=1S/C31H33N7O3S/c1-4-42(40,41)36-25-15-21(22-16-26(30(39)37(3)20-22)35-23-18-32-19-23)17-27-24(25)11-14-38(27)31(2,28-9-5-7-12-33-28)29-10-6-8-13-34-29/h5-17,20,23,32,35-36H,4,18-19H2,1-3H3
InChIKey: LCXGTBTWPLARED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C](C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CNC6
CACTVS 3.385CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C@](C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CNC6
ACDLabs 12.01c1(NS(CC)(=O)=O)cc(cc2c1ccn2C(c3ncccc3)(c4ccccn4)C)C5=CN(C(C(=C5)NC6CNC6)=O)C
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CNC6)C
Name:N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-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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