BioLiP

PDB

BioLiP

PDB CCD ID:

3AL

Number of entries in BioLiP:

Chemical formula:

C4 H6 N4 O3

InChI:

InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1

InChIKey:

POJWUDADGALRAB-SFOWXEAESA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=O)N[CH]1NC(=O)NC1=O
OpenEye OEToolkits 1.5.0	[C@H]1(C(=O)NC(=O)N1)NC(=O)N
ACDLabs 10.04	O=C(NC1C(=O)NC(=O)N1)N
OpenEye OEToolkits 1.5.0	C1(C(=O)NC(=O)N1)NC(=O)N
CACTVS 3.341	NC(=O)N[C@H]1NC(=O)NC1=O

Name:

1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA;
(S)-ALLANTOIN

ChEMBL:

CHEMBL1230080

ZINC:

ZINC000001843029

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).