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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: 68H
Number of entries in BioLiP: 5
Chemical formula: C13 H21 N O3
InChI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)(C)NC[CH](O)c1ccc(O)c(CO)c1
OpenEye OEToolkits 1.6.1CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
CACTVS 3.352CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
OpenEye OEToolkits 1.6.1CC(C)(C)NC[C@@H](c1ccc(c(c1)CO)O)O
Name:SALBUTAMOL
ChEMBL: CHEMBL1002
DrugBank: DB13139
ZINC: ZINC000000007601

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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