BioLiP

PDB

BioLiP

PDB CCD ID:

HG7

Number of entries in BioLiP:

Chemical formula:

C13 H21 N3 O2

InChI:

InChI=1S/C13H21N3O2/c1-16(2)8-4-7-15-13(18)12(14)10-5-3-6-11(17)9-10/h3,5-6,9,12,17H,4,7-8,14H2,1-2H3,(H,15,18)/t12-/m0/s1

InChIKey:

KSEUOWAHQDFOCP-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN(C)CCCNC(=O)[CH](N)c1cccc(O)c1
CACTVS 3.370	CN(C)CCCNC(=O)[C@@H](N)c1cccc(O)c1
OpenEye OEToolkits 1.7.6	CN(C)CCCNC(=O)[C@H](c1cccc(c1)O)N
OpenEye OEToolkits 1.7.6	CN(C)CCCNC(=O)C(c1cccc(c1)O)N

Name:

(2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide

ZINC:

ZINC000083385171

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).