BioLiP

PDB

BioLiP

PDB CCD ID:

C9N

Number of entries in BioLiP:

Chemical formula:

C6 H16 N2 O

InChI:

InChI=1S/C6H16N2O/c1-6(7)5-8(2)3-4-9/h6,9H,3-5,7H2,1-2H3/t6-/m0/s1

InChIKey:

RVKPNBCSECRBTR-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](CN(C)CCO)N
CACTVS 3.385	C[CH](N)CN(C)CCO
CACTVS 3.385	C[C@H](N)CN(C)CCO
OpenEye OEToolkits 2.0.6	CC(CN(C)CCO)N

Name:

2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol

ZINC:

ZINC000039077987

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).