BioLiP

PDB

BioLiP

PDB CCD ID:

UCV

Number of entries in BioLiP:

Chemical formula:

C6 H15 N3 O

InChI:

InChI=1S/C6H15N3O/c1-4(2)5(7)3-9-6(8)10/h4-5H,3,7H2,1-2H3,(H3,8,9,10)/t5-/m1/s1

InChIKey:

GGSMGRSJKQIKLL-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)C(CNC(=O)N)N
CACTVS 3.385	CC(C)[C@H](N)CNC(N)=O
OpenEye OEToolkits 2.0.6	CC(C)[C@@H](CNC(=O)N)N
CACTVS 3.385	CC(C)[CH](N)CNC(N)=O

Name:

1-[(2~{S})-2-azanyl-3-methyl-butyl]urea

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).