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BioLiP

PDB CCD ID: EU0
Number of entries in BioLiP: 0
Chemical formula: C6 H14 N3 O2
InChI: InChI=1S/C6H13N3O2/c1-3(2)4(5(10)11)9-6(7)8/h3-4H,1-2H3,(H,10,11)(H4,7,8,9)/p+1/t4-/m0/s1
InChIKey: KRDSZDZVHLBUMZ-BYPYZUCNSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](NC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)O)NC(=[NH2+])N
CACTVS 3.385CC(C)[C@H](NC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)O)NC(=[NH2+])N
Name:1-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]guanidine
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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