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BioLiP

PDB CCD ID: G2B
Number of entries in BioLiP: 0
Chemical formula: C5 H13 N3 O2
InChI: InChI=1S/C5H13N3O2/c1-3(9)4(6)2-8-5(7)10/h3-4,9H,2,6H2,1H3,(H3,7,8,10)/t3-,4+/m0/s1
InChIKey: DMDDGYOTJFLDRR-IUYQGCFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O)[CH](N)CNC(N)=O
OpenEye OEToolkits 2.0.6CC(C(CNC(=O)N)N)O
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](CNC(=O)N)N)O
CACTVS 3.385C[C@H](O)[C@H](N)CNC(N)=O
Name:1-[(2~{R},3~{S})-2-azanyl-3-oxidanyl-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).
  • 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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