SEQ2FUN

BioLiP

PDB CCD ID: EKQ
Number of entries in BioLiP: 1
Chemical formula: C10 H16 N2 O8
InChI: InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1
InChIKey: VKZRWSNIWNFCIQ-WDSKDSINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(CN[C@@H](CC(=O)O)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6C(CNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O
CACTVS 3.385OC(=O)C[C@H](NCCN[C@@H](CC(O)=O)C(O)=O)C(O)=O
CACTVS 3.385OC(=O)C[CH](NCCN[CH](CC(O)=O)C(O)=O)C(O)=O
Name:(2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
ChEMBL: CHEMBL5085406
ZINC: ZINC000022040791
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).