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BioLiP

PDB CCD ID: RAI
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N4 O5
InChI: InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)
InChIKey: IRNYFKBSAARAHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)NC(=N)N)N2C(=O)CCC2(CO)CO
ACDLabs 10.04O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(=[N@H])N
CACTVS 3.341NC(=N)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O
Name:1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE
ChEMBL: CHEMBL308497
ZINC: ZINC000002047890
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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