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BioLiP

PDB CCD ID: 5FW
Number of entries in BioLiP: 14
Chemical formula: C11 H17 N O3
InChI: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1
InChIKey: JWZZKOKVBUJMES-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)NC[C@@H](c1ccc(c(c1)O)O)O
CACTVS 3.352CC(C)NC[C@H](O)c1ccc(O)c(O)c1
CACTVS 3.352CC(C)NC[CH](O)c1ccc(O)c(O)c1
OpenEye OEToolkits 1.6.1CC(C)NCC(c1ccc(c(c1)O)O)O
Name:ISOPRENALINE
ChEMBL: CHEMBL1160723
ZINC: ZINC000000056652
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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