BioLiP

PDB

BioLiP

PDB CCD ID:

C68

Number of entries in BioLiP:

Chemical formula:

C12 H19 N O8

InChI:

InChI=1S/C12H19NO8/c1-6(2)5-8(11(18)19)21-12(20)13-7(10(16)17)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

InChIKey:

GCAXQXOSZUNUBK-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	CC(C)CC(C(=O)O)OC(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6	CC(C)C[C@@H](C(=O)O)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385	CC(C)C[C@H](OC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O

Name:

(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid

ChEMBL:

CHEMBL4541841

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).