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BioLiP Library

PDB CCD ID: W4T
Number of entries in BioLiP: 0
Chemical formula: C9 H10 Br N O2
InChI: InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey: RLYAXKJHJUXZOT-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC(O)=O)c1cccc(Br)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)C(CC(=O)O)N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)[C@H](CC(=O)O)N
CACTVS 3.385N[C@@H](CC(O)=O)c1cccc(Br)c1
Name:3-bromo-S-beta-phenylalanine;
(3S)-3-azanyl-3-(3-bromophenyl)propanoic acid
ZINC: ZINC000000170060
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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