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BioLiP Library

PDB CCD ID: A1AAY
Number of entries in BioLiP: 2
Chemical formula: C28 H26 N4 O
InChI: InChI=1S/C28H26N4O/c1-31(2)23-16-17-32(19-23)28(33)22-13-15-27-25(18-22)26(29-30-27)14-12-21-10-6-7-11-24(21)20-8-4-3-5-9-20/h3-11,13,15,18,23H,16-17,19H2,1-2H3,(H,29,30)/t23-/m1/s1
InChIKey: ZRBBUAGMFWALNG-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C#Cc4ccccc4c5ccccc5
CACTVS 3.385CN(C)[CH]1CCN(C1)C(=O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2
OpenEye OEToolkits 2.0.7CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C#Cc4ccccc4c5ccccc5
ACDLabs 12.01CN(C)C1CCN(C1)C(=O)c1cc2c(cc1)[NH]nc2C#Cc1ccccc1c1ccccc1
CACTVS 3.385CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2
Name:{3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
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)(download the PDF file).
  • 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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