BioLiP

PDB

BioLiP

PDB CCD ID:

D6E

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O7

InChI:

InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7-,8-/m0/s1

InChIKey:

BSGWCSGMXAVYRT-YUMQZZPRSA-N

SMILES:

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

ChEMBL:

CHEMBL596351

ZINC:

ZINC000003962955

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).