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BioLiP

PDB CCD ID: GPI
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N2 O4
InChI: InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
InChIKey: OQAHHWOPVDDWHD-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc2cccnc2
CACTVS 3.341CCC(C)(C)C(=O)C(=O)N1CCC[CH]1C(=O)OCCCc2cccnc2
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc2cccnc2
ACDLabs 10.04O=C(OCCCc1cccnc1)C2N(C(=O)C(=O)C(C)(C)CC)CCC2
Name:(2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENTYL]-2-PYRROLIDINECARBOXYLATE;
GPI-1046
ChEMBL: CHEMBL6367
DrugBank: DB01951
ZINC: ZINC000003827029
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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