BioLiP

PDB

BioLiP

PDB CCD ID:

XRX

Number of entries in BioLiP:

Chemical formula:

C9 H20 N2 O2

InChI:

InChI=1S/C9H20N2O2/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3/t8-/m1/s1

InChIKey:

VVGQXMCHKFOTKZ-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(CCOC(=O)N(C)C)N(C)C
CACTVS 3.385	C[CH](CCOC(=O)N(C)C)N(C)C
ACDLabs 12.01	O=C(OCCC(N(C)C)C)N(C)C
CACTVS 3.385 OpenEye OEToolkits 1.9.2	C[C@H](CCOC(=O)N(C)C)N(C)C

Name:

3-(dimethylamino)butyl dimethylcarbamate

ChEMBL:

CHEMBL2312568

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).