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BioLiP

PDB CCD ID: UCV
Number of entries in BioLiP: 0
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(CNC(=O)N)N
CACTVS 3.385CC(C)[C@H](N)CNC(N)=O
OpenEye OEToolkits 2.0.6CC(C)[C@@H](CNC(=O)N)N
CACTVS 3.385CC(C)[CH](N)CNC(N)=O
Name:1-[(2~{S})-2-azanyl-3-methyl-butyl]urea
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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