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BioLiP

PDB CCD ID: RTH
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N2
InChI: InChI=1S/C21H20N2/c1-21(2,3)13-12-15-6-4-5-7-18(15)16-8-10-19-17(14-16)9-11-20(22)23-19/h4-11,14H,1-3H3,(H2,22,23)
InChIKey: IFUYBWIZKMAADM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2
OpenEye OEToolkits 1.7.2CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N
ACDLabs 12.01C(#Cc3ccccc3c1ccc2nc(ccc2c1)N)C(C)(C)C
Name:6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine
ChEMBL: CHEMBL1821808
ZINC: ZINC000072178387
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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