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BioLiP Library

PDB CCD ID: 962
Number of entries in BioLiP: 2
Chemical formula: C8 H19 N O3
InChI: InChI=1S/C8H19NO3/c1-7(11)5-9(3-4-10)6-8(2)12/h7-8,10-12H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKey: HHKUQCFQGCCLGA-YUMQZZPRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CN(CCO)CC(C)O)O
CACTVS 3.385C[C@H](O)CN(CCO)C[C@H](C)O
CACTVS 3.385C[CH](O)CN(CCO)C[CH](C)O
OpenEye OEToolkits 2.0.6C[C@@H](CN(CCO)C[C@H](C)O)O
Name:(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
ZINC: ZINC000000393565
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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