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BioLiP

PDB CCD ID: A1AQR
Number of entries in BioLiP: 4
Chemical formula: C19 H21 Br N4 O
InChI: InChI=1S/C19H21BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-10,13,15H,1-4H3,(H,23,24,25)/t13-,15+/m0/s1
InChIKey: XIITZGMKUBIQRI-DZGCQCFKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=C[C@H]1[C@@H](C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncccn3)C
CACTVS 3.385CC(C)=C[CH]1[CH](C(=O)Nc2ccc(c(Br)n2)c3ncccn3)C1(C)C
ACDLabs 12.01C\C(C)=C/C1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C1(C)C
OpenEye OEToolkits 2.0.7CC(=CC1C(C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncccn3)C
CACTVS 3.385CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(c(Br)n2)c3ncccn3)C1(C)C
Name:(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
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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