BioLiP

PDB

BioLiP

PDB CCD ID:

XW1

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O4

InChI:

InChI=1S/C9H17NO4/c1-2-14-8(11)6-4-3-5-7(10)9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1

InChIKey:

WDZFOWSMJZWELQ-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCOC(=O)CCCC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.2	CCOC(=O)CCCCC(C(=O)O)N
CACTVS 3.370	CCOC(=O)CCCC[CH](N)C(O)=O
CACTVS 3.370	CCOC(=O)CCCC[C@H](N)C(O)=O
ACDLabs 12.01	O=C(OCC)CCCCC(C(=O)O)N

Name:

(2S)-2-amino-7-ethoxy-7-oxoheptanoic acid

ZINC:

ZINC000098209621

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).