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BioLiP

PDB CCD ID: 2EX
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F N4 O3
InChI: InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t14-,16-,20-/m0/s1
InChIKey: DWEUDIDNAOSEBW-UVFQYZLESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C(=O)C2(c3cc(ccc3OC4C2COCC4)c5cccnc5F)N=C1N
OpenEye OEToolkits 1.7.6CN1C(=O)[C@@]2(c3cc(ccc3O[C@@H]4[C@@H]2COCC4)c5cccnc5F)N=C1N
CACTVS 3.385CN1C(=N[C@@]2([C@H]3COCC[C@@H]3Oc4ccc(cc24)c5cccnc5F)C1=O)N
ACDLabs 12.01Fc1ncccc1c5cc3c(OC4C(C32N=C(N)N(C2=O)C)COCC4)cc5
CACTVS 3.385CN1C(=N[C]2([CH]3COCC[CH]3Oc4ccc(cc24)c5cccnc5F)C1=O)N
Name:(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one
ChEMBL: CHEMBL3127106
ZINC: ZINC000098208158
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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