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BioLiP

PDB CCD ID: RA2
Number of entries in BioLiP: 1
Chemical formula: C18 H26 N2 O5
InChI: InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
InChIKey: BNIJJJRESBVRNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(CC)CC
OpenEye OEToolkits 1.5.0CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O
CACTVS 3.341CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O
Name:1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE
ChEMBL: CHEMBL307189
DrugBank: DB03475
ZINC: ZINC000000007642
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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