BioLiP

PDB

BioLiP

PDB CCD ID:

XDY

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O5

InChI:

InChI=1S/C14H20N4O5/c1-8-5-17(14(23)16-13(8)22)6-11(19)18(7-12(20)21)10-4-2-3-9(10)15/h5,9-10H,2-4,6-7,15H2,1H3,(H,20,21)(H,16,22,23)/t9-,10-/m0/s1

InChIKey:

LPWTXUYWYQYXJR-UWVGGRQHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CN(CC(=O)N(CC(O)=O)[C@H]2CCC[C@@H]2N)C(=O)NC1=O
ACDLabs 12.01	C(CN(C1C(N)CCC1)C(=O)CN2C(NC(=O)C(C)=C2)=O)(O)=O
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)NC1=O)CC(=O)N(CC(=O)O)C2CCCC2N
CACTVS 3.385	CC1=CN(CC(=O)N(CC(O)=O)[CH]2CCC[CH]2N)C(=O)NC1=O
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)NC1=O)CC(=O)N(CC(=O)O)[C@H]2CCC[C@@H]2N

Name:

N-[(1S,2S)-2-aminocyclopentyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine

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).