BioLiP

PDB

BioLiP

PDB CCD ID:

E9C

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O5

InChI:

InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2,5H,1,3,10H2,(H,14,15)/t5-/m0/s1/i3D2

InChIKey:

YEQCWDUWMMTDJJ-YVKXTFNSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CC1=CC(=O)C(=O)C(C1=O)([2H])[2H])C(O)=O
OpenEye OEToolkits 2.0.7	C1C(=O)C(=CC(=O)C1=O)CC(C(=O)O)N
OpenEye OEToolkits 2.0.7	C1C(=O)C(=CC(=O)C1=O)C[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](CC1=CC(=O)C(=O)C(C1=O)([2H])[2H])C(O)=O

Name:

(2S)-2-azanyl-3-[3,4,6-tris(oxidanylidene)cyclohexen-1-yl]propanoic acid

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).