BioLiP

PDB

BioLiP

PDB CCD ID:

II1

Number of entries in BioLiP:

Chemical formula:

C10 H17 N3 O8

InChI:

InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1

InChIKey:

XFTWUNOVBCHBJR-ZLUOBGJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C([C@@H](C(=O)O)NC[C@@H](C(=O)O)NC[C@@H](C(=O)O)N)C(=O)O
ACDLabs 12.01	NC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.385	N[CH](CN[CH](CN[CH](CC(O)=O)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	C(C(C(=O)O)NCC(C(=O)O)NCC(C(=O)O)N)C(=O)O
CACTVS 3.385	N[C@@H](CN[C@@H](CN[C@@H](CC(O)=O)C(O)=O)C(O)=O)C(O)=O

Name:

Aspergillomarasmine A;
N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic 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).