BioLiP

PDB

BioLiP

PDB CCD ID:

A1CFE

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O

InChI:

InChI=1S/C12H15N3O/c1-15-8-7-14-12(15)11(13)9-3-5-10(16-2)6-4-9/h3-8,11H,13H2,1-2H3/t11-/m0/s1

InChIKey:

NGFVORJRIAJDAY-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1ccnc1[C@H](c2ccc(cc2)OC)N
OpenEye OEToolkits 3.1.0.0	Cn1ccnc1C(c2ccc(cc2)OC)N
CACTVS 3.385	COc1ccc(cc1)[C@H](N)c2nccn2C
CACTVS 3.385	COc1ccc(cc1)[CH](N)c2nccn2C
ACDLabs 14.52	NC(c1ccc(OC)cc1)c1nccn1C

Name:

(S)-1-(4-methoxyphenyl)-1-(1-methyl-1H-imidazol-2-yl)methanamine

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).