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BioLiP

PDB CCD ID: RTY
Number of entries in BioLiP: 0
Chemical formula: C14 H20 Br N O4
InChI: InChI=1S/C14H20BrNO4/c15-9-13(17)12(16)8-10-3-5-11(6-4-10)20-7-1-2-14(18)19/h3-6,12-13,17H,1-2,7-9,16H2,(H,18,19)/t12-,13-/m0/s1
InChIKey: PYFHTJYYTRWEBY-STQMWFEESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1C[C@@H]([C@H](CBr)O)N)OCCCC(=O)O
CACTVS 3.370N[C@@H](Cc1ccc(OCCCC(O)=O)cc1)[C@@H](O)CBr
OpenEye OEToolkits 1.7.0c1cc(ccc1CC(C(CBr)O)N)OCCCC(=O)O
CACTVS 3.370N[CH](Cc1ccc(OCCCC(O)=O)cc1)[CH](O)CBr
ACDLabs 12.01BrCC(O)C(N)Cc1ccc(OCCCC(=O)O)cc1
Name:4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid
ZINC: ZINC000098209379
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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