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BioLiP

PDB CCD ID: 7S4
Number of entries in BioLiP: 1
Chemical formula: C26 H30 N6 O3
InChI: InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1
InChIKey: PUHSRMSFDASMAE-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)[C@@H](NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N\C#N)/Nc2cccc3c2cccn3
CACTVS 3.385COc1ccc(CC(=O)N[CH](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC
CACTVS 3.385COc1ccc(CC(=O)N[C@@H](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC
ACDLabs 12.01c1(cc(c(OC)cc1)OC)CC(NC(C(C)(C)C)N\C(=N/C#N)Nc2cccc3c2cccn3)=O
OpenEye OEToolkits 2.0.6CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)NC(=NC#N)Nc2cccc3c2cccn3
Name:N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide;
antagonist A740003
ZINC: ZINC000100060637
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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