BioLiP

PDB

BioLiP

PDB CCD ID:

40T

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O5

InChI:

InChI=1S/C12H18N4O5/c1-7-3-16(12(21)14-11(7)20)5-9(17)15(4-8(2)13)6-10(18)19/h3,8H,4-6,13H2,1-2H3,(H,18,19)(H,14,20,21)/t8-/m0/s1

InChIKey:

LMRWZEVJIJNHDI-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N(CC(=O)O)CC(N)C)CN1C=C(C(=O)NC1=O)C
CACTVS 3.370	C[C@H](N)CN(CC(O)=O)C(=O)CN1C=C(C)C(=O)NC1=O
OpenEye OEToolkits 1.7.0	CC1=CN(C(=O)NC1=O)CC(=O)N(C[C@H](C)N)CC(=O)O
CACTVS 3.370	C[CH](N)CN(CC(O)=O)C(=O)CN1C=C(C)C(=O)NC1=O
OpenEye OEToolkits 1.7.0	CC1=CN(C(=O)NC1=O)CC(=O)N(CC(C)N)CC(=O)O

Name:

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

ZINC:

ZINC000058626778

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).