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BioLiP

PDB CCD ID: BR1
Number of entries in BioLiP: 2
Chemical formula: C22 H25 Br N2 O2
InChI: InChI=1S/C22H25BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16,20,26H,1-2,4,7-8,11,14H2/t20-/m0/s1
InChIKey: LMYCIAKTMGFSLZ-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccc(cn3)CBr)O
ACDLabs 12.01BrCc1ccc(nc1)c2oc(nc2)C(O)CCCCCCc3ccccc3
CACTVS 3.370O[CH](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCCCC[C@@H](c2ncc(o2)c3ccc(cn3)CBr)O
CACTVS 3.370O[C@@H](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3
Name:(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol;
1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form
ZINC: ZINC000098208705
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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