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BioLiP Library

PDB CCD ID: 9R5
Number of entries in BioLiP: 10
Chemical formula: C9 H10 Cl N O2
InChI: InChI=1S/C9H10ClNO2/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7H,4-5,11H2/t7-/m1/s1
InChIKey: OGSHRCYGTQQEAO-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)OCC(O2)CN
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)OC[C@H](O2)CN
CACTVS 3.385NC[CH]1COc2cc(Cl)ccc2O1
CACTVS 3.385NC[C@@H]1COc2cc(Cl)ccc2O1
Name:[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
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)(download the PDF file).
  • 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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