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BioLiP

PDB CCD ID: LR1
Number of entries in BioLiP: 2
Chemical formula: C13 H18 Br N O4
InChI: InChI=1S/C13H18BrNO4/c14-8-3-1-7(2-4-8)5-15-10-9(6-16)11(17)13(19)12(10)18/h1-4,9-13,15-19H,5-6H2/t9-,10+,11+,12-,13-/m0/s1
InChIKey: BSQKACVWQISROJ-QWQWKMKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CN[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)Br
ACDLabs 12.01Brc1ccc(cc1)CNC2C(C(O)C(O)C2O)CO
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCc2ccc(Br)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC2C(C(C(C2O)O)O)CO)Br
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCc2ccc(Br)cc2
Name:(1R,2S,3S,4R,5R)-4-[(4-bromophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol
ZINC: ZINC000098209126
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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