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BioLiP

PDB CCD ID: QS1
Number of entries in BioLiP: 1
Chemical formula: C27 H26 N6 O
InChI: InChI=1S/C27H26N6O/c1-19(21-10-8-20(14-28)9-11-21)15-30-26(22-6-4-3-5-7-22)27(34)32-25-13-12-23(16-29-25)24-17-31-33(2)18-24/h3-13,16-19,26,30H,15H2,1-2H3,(H,29,32,34)/t19-,26-/m1/s1
InChIKey: SEDFZSHSBUXKAC-NIYFSFCBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CNC(c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N
ACDLabs 12.01c1cc(C#N)ccc1C(CNC(c2ccccc2)C(Nc3ccc(cn3)c4cn(nc4)C)=O)C
CACTVS 3.385C[CH](CN[CH](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N
CACTVS 3.385C[C@H](CN[C@@H](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7C[C@H](CN[C@H](c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N
Name:(2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
ChEMBL: CHEMBL4641354
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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