BioLiP

PDB

BioLiP

PDB CCD ID:

ALE

Number of entries in BioLiP:

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-/m0/s1

InChIKey:

UCTWMZQNUQWSLP-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CNC[C@@H](c1ccc(c(c1)O)O)O
OpenEye OEToolkits 1.7.6	CNCC(c1ccc(c(c1)O)O)O
CACTVS 3.370	CNC[C@H](O)c1ccc(O)c(O)c1
CACTVS 3.370	CNC[CH](O)c1ccc(O)c(O)c1
ACDLabs 12.01	Oc1ccc(cc1O)C(O)CNC

Name:

L-EPINEPHRINE;
ADRENALINE

ChEMBL:

CHEMBL679

DrugBank:

DB00668

ZINC:

ZINC000000039089

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).