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BioLiP

PDB CCD ID: CAN
Number of entries in BioLiP: 5
Chemical formula: C4 H10 N2 O3
InChI: InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
InChIKey: FQPGMQABJNQLLF-VKHMYHEASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CON)C(C(=O)O)N
OpenEye OEToolkits 1.5.0C(CON)[C@@H](C(=O)O)N
CACTVS 3.341NOCC[C@H](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCON
CACTVS 3.341NOCC[CH](N)C(O)=O
Name:CANALINE
ChEMBL: CHEMBL1231652
DrugBank: DB02821
ZINC: ZINC000001531042
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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