BioLiP

PDB

BioLiP

PDB CCD ID:

M3B

Number of entries in BioLiP:

Chemical formula:

C8 H22 N4 O

InChI:

InChI=1S/C8H22N4O/c1-13-7-6-12-8(10)11-5-3-2-4-9/h8,11-12H,2-7,9-10H2,1H3/t8-/m0/s1

InChIKey:

HBYRDDGQNQMGCZ-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCN[CH](N)NCCCCN
OpenEye OEToolkits 2.0.7	COCCNC(N)NCCCCN
CACTVS 3.385 OpenEye OEToolkits 2.0.7	COCCN[C@@H](N)NCCCCN

Name:

(1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine

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).