BioLiP

PDB

BioLiP

PDB CCD ID:

5FW

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(C)NC[C@@H](c1ccc(c(c1)O)O)O
CACTVS 3.352	CC(C)NC[C@H](O)c1ccc(O)c(O)c1
CACTVS 3.352	CC(C)NC[CH](O)c1ccc(O)c(O)c1
OpenEye OEToolkits 1.6.1	CC(C)NCC(c1ccc(c(c1)O)O)O

Name:

ISOPRENALINE

ChEMBL:

CHEMBL1160723

ZINC:

ZINC000000056652

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).