BioLiP

PDB

BioLiP

PDB CCD ID:

UM1

Number of entries in BioLiP:

Chemical formula:

C8 H15 N3 O4

InChI:

InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m1/s1

InChIKey:

PYTZFYUXZZHOAD-RFZPGFLSSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C@@H](NC(=O)[C@@H](C)NC(=O)CN)C(O)=O
ACDLabs 10.04	O=C(NC(C(=O)O)C)C(NC(=O)CN)C
CACTVS 3.341	C[CH](NC(=O)[CH](C)NC(=O)CN)C(O)=O
OpenEye OEToolkits 1.5.0	C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)CN
OpenEye OEToolkits 1.5.0	CC(C(=O)NC(C)C(=O)O)NC(=O)CN

Name:

(2R)-2-[[(2R)-2-(2-aminoethanoylamino)propanoyl]amino]propanoic acid;
glycyl-D-alanyl-D-alanine

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).