BioLiP

PDB

BioLiP

PDB CCD ID:

NBA

Number of entries in BioLiP:

Chemical formula:

C10 H25 N3 O2

InChI:

InChI=1S/C10H25N3O2/c1-11-5-2-6-12-7-3-8-13-9-4-10(14)15/h10-15H,2-9H2,1H3

InChIKey:

PTLIEDFKZYQZEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CNCCCNCCCNCCC(O)O
ACDLabs 10.04	OC(O)CCNCCCNCCCNC

Name:

3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO]PROPANE-1,1-DIOL

ZINC:

ZINC000033769333

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).