BioLiP

PDB

BioLiP

PDB CCD ID:

BJQ

Number of entries in BioLiP:

Chemical formula:

C10 H14 N O2

InChI:

InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/p+1/t9-/m0/s1

InChIKey:

VSDUZFOSJDMAFZ-VIFPVBQESA-O

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[CH]([NH3+])Cc1ccccc1
OpenEye OEToolkits 2.0.6	COC(=O)[C@H](Cc1ccccc1)[NH3+]
OpenEye OEToolkits 2.0.6	COC(=O)C(Cc1ccccc1)[NH3+]
CACTVS 3.385	COC(=O)[C@@H]([NH3+])Cc1ccccc1

Name:

[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium

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).