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BioLiP

PDB CCD ID: LG7
Number of entries in BioLiP: 1
Chemical formula: C17 H13 N3 O3
InChI: InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1
InChIKey: NHBIWLQQJPSMNP-CABCVRRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34
ACDLabs 10.04N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2N3C(=O)[C@@H]4[C@@H](CCN4C3=O)O)C#N
CACTVS 3.341O[CH]1CCN2[CH]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2N3C(=O)C4C(CCN4C3=O)O)C#N
Name:4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
ChEMBL: CHEMBL425646
DrugBank: DB08087
ZINC: ZINC000014967191
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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