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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: XDE
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N O3
InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
InChIKey: UCTWMZQNUQWSLP-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNC[C@H](c1ccc(c(c1)O)O)O
CACTVS 3.370CNC[C@@H](O)c1ccc(O)c(O)c1
OpenEye OEToolkits 1.7.6CNCC(c1ccc(c(c1)O)O)O
CACTVS 3.370CNC[CH](O)c1ccc(O)c(O)c1
ACDLabs 12.01Oc1ccc(cc1O)C(O)CNC
Name:4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
ChEMBL: CHEMBL42280
ZINC: ZINC000000039090

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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