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BioLiP

PDB CCD ID: I67
Number of entries in BioLiP: 3
Chemical formula: C25 H31 N7 O S
InChI: InChI=1S/C25H31N7OS/c1-3-20-21(13-26)24(32-10-4-9-31(2)11-12-32)30-25(22(20)14-27)34-17-19-7-5-18(6-8-19)16-29-23(33)15-28/h5-8H,3-4,9-12,15-17,28H2,1-2H3,(H,29,33)
InChIKey: QPLFMVVUDGWTPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3CCCN(C)CC3)c1C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)SCc2ccc(cc2)CNC(=O)CN)N3CCCN(CC3)C)C#N
ACDLabs 12.01CN1CCCN(CC1)c1nc(SCc2ccc(CNC(=O)CN)cc2)c(C#N)c(CC)c1C#N
Name:N-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide
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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