BioLiP

PDB

BioLiP

PDB CCD ID:

J23

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O2

InChI:

InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1

InChIKey:

WXFIGDLSSYIKKV-IMTBSYHQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N)[CH](O)c1cccc(O)c1
OpenEye OEToolkits 2.0.7	CC(C(c1cccc(c1)O)O)N
CACTVS 3.385	C[C@H](N)[C@@H](O)c1cccc(O)c1
OpenEye OEToolkits 2.0.7	C[C@@H](C(c1cccc(c1)O)O)N

Name:

3-[(2S)-2-azanyl-1-oxidanyl-propyl]phenol

ChEMBL:

CHEMBL1201319

DrugBank:

DB00610

ZINC:

ZINC000001678601

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).