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BioLiP Library

PDB CCD ID: 4XR
Number of entries in BioLiP: 1
Chemical formula: C6 H12 N2 O2
InChI: InChI=1S/C6H12N2O2/c7-3-4-1-2-5(8)6(9)10-4/h1,5-6,9H,2-3,7-8H2/t5-,6+/m1/s1
InChIKey: GBOGEEQLPKNDRP-RITPCOANSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCC1=CC[CH](N)[CH](O)O1
OpenEye OEToolkits 1.9.2C1C=C(OC(C1N)O)CN
OpenEye OEToolkits 1.9.2C1C=C(O[C@@H]([C@@H]1N)O)CN
CACTVS 3.385NCC1=CC[C@@H](N)[C@@H](O)O1
ACDLabs 12.01OC1C(N)CC=C(O1)CN
Name:(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol
ZINC: ZINC000013438879
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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