BioLiP

PDB

BioLiP

PDB CCD ID:

CKC

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O

InChI:

InChI=1S/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1

InChIKey:

FADKJNSSIWTVAI-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C)C(N)CCCCN
OpenEye OEToolkits 1.7.6	CC(=O)C(CCCCN)N
OpenEye OEToolkits 1.7.6	CC(=O)[C@H](CCCCN)N
CACTVS 3.385	CC(=O)[CH](N)CCCCN
CACTVS 3.385	CC(=O)[C@@H](N)CCCCN

Name:

(3S)-3,7-diaminoheptan-2-one

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).