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BioLiP

PDB CCD ID: W5L
Number of entries in BioLiP: 1
Chemical formula: C10 H14 Cl N O2
InChI: InChI=1S/C10H14ClNO2/c1-7-4-9(2-3-10(7)11)14-6-8(13)5-12/h2-4,8,13H,5-6,12H2,1H3/t8-/m1/s1
InChIKey: GRDZVACAKYVZEP-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Cl)OC[C@@H](CN)O
CACTVS 3.385Cc1cc(OC[C@H](O)CN)ccc1Cl
ACDLabs 12.01Cc1cc(OCC(O)CN)ccc1Cl
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Cl)OCC(CN)O
CACTVS 3.385Cc1cc(OC[CH](O)CN)ccc1Cl
Name:(2R)-1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol
ZINC: ZINC000002685828
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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