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BioLiP

PDB CCD ID: 6LY
Number of entries in BioLiP: 2
Chemical formula: C8 H10 Br N O
InChI: InChI=1S/C8H10BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1
InChIKey: RETMUAMXYIIWAQ-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH](O)c1ccc(Br)cc1
ACDLabs 12.01c1cc(ccc1Br)C(CN)O
OpenEye OEToolkits 2.0.4c1cc(ccc1C(CN)O)Br
OpenEye OEToolkits 2.0.4c1cc(ccc1[C@@H](CN)O)Br
CACTVS 3.385NC[C@@H](O)c1ccc(Br)cc1
Name:(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol
ZINC: ZINC000012336308
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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