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BioLiP

PDB CCD ID: CRN
Number of entries in BioLiP: 12
Chemical formula: C4 H9 N3 O2
InChI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(CC(O)=O)C(N)=N
OpenEye OEToolkits 1.5.0CN(CC(=O)O)C(=N)N
ACDLabs 10.04O=C(O)CN(C(=[N@H])N)C
Name:N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE;
CREATINE
ChEMBL: CHEMBL283800
DrugBank: DB00148
ZINC: ZINC000003861770
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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