BioLiP

PDB

BioLiP

PDB CCD ID:

CH4

Number of entries in BioLiP:

Chemical formula:

C8 H20 N4 O

InChI:

InChI=1S/C8H20N4O/c9-1-3-11-5-8(7-13)6-12-4-2-10/h7-8,11-12H,1-6,9-10H2

InChIKey:

BIJUMIIQWOKWMO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NCCNCC(CNCCN)C=O
OpenEye OEToolkits 1.5.0	C(CNCC(CNCCN)C=O)N
ACDLabs 10.04	O=CC(CNCCN)CNCCN

Name:

3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL}PROPANAL

ZINC:

ZINC000033821251

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).