BioLiP

PDB

BioLiP

PDB CCD ID:

OTS

Number of entries in BioLiP:

Chemical formula:

C8 H11 N O2

InChI:

InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1

InChIKey:

QHGUCRYDKWKLMG-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC[CH](O)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(CN)O)O
CACTVS 3.341	NC[C@@H](O)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1[C@@H](CN)O)O
ACDLabs 10.04	OC(c1ccc(O)cc1)CN

Name:

4-(2S-AMINO-1-HYDROXYETHYL)PHENOL;
S-OCTOPAMINE

ChEMBL:

CHEMBL1235033

ZINC:

ZINC000000000558

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).