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BioLiP

PDB CCD ID: A1H0N
Number of entries in BioLiP: 1
Chemical formula: C8 H10 Br N
InChI: InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1
InChIKey: SOZMSEPDYJGBEK-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)Br)N
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(cc1)Br)N
CACTVS 3.385C[C@@H](N)c1ccc(Br)cc1
CACTVS 3.385C[CH](N)c1ccc(Br)cc1
Name:(1~{R})-1-(4-bromophenyl)ethanamine
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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