BioLiP

PDB

BioLiP

PDB CCD ID:

8VE

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O4

InChI:

InChI=1S/C8H11N3O4/c1-11-3-2-9-5(7(12)13)4(3)6(10-11)8(14)15/h3-5,9H,2H2,1H3,(H,12,13)(H,14,15)/t3-,4-,5-/m0/s1

InChIKey:

MUCHMWUQFYVYSF-YUPRTTJUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1[C@H]2CN[C@@H]([C@H]2C(=N1)C(=O)O)C(=O)O
CACTVS 3.385	CN1N=C([CH]2[CH]1CN[CH]2C(O)=O)C(O)=O
CACTVS 3.385	CN1N=C([C@H]2[C@@H]1CN[C@@H]2C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	CN1C2CNC(C2C(=N1)C(=O)O)C(=O)O

Name:

(3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic 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).