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BioLiP

PDB CCD ID: K5D
Number of entries in BioLiP: 2
Chemical formula: C14 H16 Br N O3
InChI: InChI=1S/C14H16BrNO3/c15-9-2-1-3-10(6-9)19-7-13(17)16-12-5-8-4-11(8)14(12)18/h1-3,6,8,11-12,14,18H,4-5,7H2,(H,16,17)/t8?,11?,12-,14+/m1/s1
InChIKey: ZHUQGQJYDVDPGM-GJBBRRBDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Br)OCC(=O)N[C@@H]2C[C@@H]3C[C@@H]3[C@@H]2O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Br)OCC(=O)NC2CC3CC3C2O
CACTVS 3.385O[CH]1[CH](C[CH]2C[CH]12)NC(=O)COc3cccc(Br)c3
CACTVS 3.385O[C@@H]1[C@@H](C[C@@H]2C[C@H]12)NC(=O)COc3cccc(Br)c3
ACDLabs 12.01c3cc(Br)cc(OCC(=O)NC2C(C1C(C1)C2)O)c3
Name:2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide
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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