BioLiP

PDB

BioLiP

PDB CCD ID:

X5P

Number of entries in BioLiP:

Chemical formula:

C7 H11 N O5

InChI:

InChI=1S/C7H11NO5/c1-4(7(12)13)8-5(9)2-3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1

InChIKey:

KAOMVEQNJVSESC-BYPYZUCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)O)NC(=O)CCC(=O)O
CACTVS 3.385	C[C@H](NC(=O)CCC(O)=O)C(O)=O
CACTVS 3.385	C[CH](NC(=O)CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C(=O)O)NC(=O)CCC(=O)O

Name:

4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

ChEMBL:

CHEMBL77056

ZINC:

ZINC000003175543

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).