BioLiP

PDB

BioLiP

PDB CCD ID:

3A5

Number of entries in BioLiP:

Chemical formula:

C8 H11 N O6

InChI:

InChI=1S/C8H11NO6/c1-4(7(12)13)9-5(3-6(10)11)8(14)15-2/h5H,3H2,1-2H3,(H,10,11)(H,12,13)/b9-4+/t5-/m0/s1

InChIKey:

DRADGEBUMQCXRC-TZLATDIOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[C@H](CC(O)=O)N=C(C)C(O)=O
OpenEye OEToolkits 1.9.2	C/C(=N\[C@@H](CC(=O)O)C(=O)OC)/C(=O)O
OpenEye OEToolkits 1.9.2	CC(=NC(CC(=O)O)C(=O)OC)C(=O)O
ACDLabs 12.01	O=C(OC)C(/N=C(/C(=O)O)C)CC(=O)O
CACTVS 3.385	COC(=O)[CH](CC(O)=O)N=C(C)C(O)=O

Name:

(2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT-2-ENOYL

ZINC:

ZINC000098208419

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).