BioLiP

PDB

BioLiP

PDB CCD ID:

YTF

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O3

InChI:

InChI=1S/C9H18N2O3/c1-2-14-9(13)6-4-7(10)3-5-8(11)12/h7H,2-6,10H2,1H3,(H2,11,12)/t7-/m0/s1

InChIKey:

ZEVHIIRETBYBHR-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)CC[C@H](CCC(=O)N)N
CACTVS 3.385	CCOC(=O)CC[C@@H](N)CCC(N)=O
OpenEye OEToolkits 2.0.7	CCOC(=O)CCC(CCC(=O)N)N
CACTVS 3.385	CCOC(=O)CC[CH](N)CCC(N)=O

Name:

ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate

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).