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BioLiP

PDB CCD ID: YCS
Number of entries in BioLiP: 1
Chemical formula: C9 H10 Br N O2
InChI: InChI=1S/C9H10BrNO2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H2,11,12)/t6-/m1/s1
InChIKey: GBEDJWZQBGSKBM-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Oc1ccc(Br)cc1)C(N)=O
OpenEye OEToolkits 2.0.7CC(C(=O)N)Oc1ccc(cc1)Br
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N)Oc1ccc(cc1)Br
CACTVS 3.385C[C@@H](Oc1ccc(Br)cc1)C(N)=O
Name:(2~{R})-2-(4-bromanylphenoxy)propanamide
ZINC: ZINC000000616098
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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