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BioLiP

PDB CCD ID: 3UX
Number of entries in BioLiP: 1
Chemical formula: C21 H21 F N4 O3
InChI: InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1
InChIKey: RYCBSDWTFORSET-UIFIKXQLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC12CCCOC1C3(c4cc(ccc4O2)c5cccnc5F)C(=O)N(C(=N3)N)C
CACTVS 3.385CN1C(=N[C@@]2([C@@H]3OCCC[C@@]3(C)Oc4ccc(cc24)c5cccnc5F)C1=O)N
OpenEye OEToolkits 1.7.6C[C@@]12CCCO[C@H]1[C@@]3(c4cc(ccc4O2)c5cccnc5F)C(=O)N(C(=N3)N)C
CACTVS 3.385CN1C(=N[C]2([CH]3OCCC[C]3(C)Oc4ccc(cc24)c5cccnc5F)C1=O)N
ACDLabs 12.01Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(N)N(C3=O)C)C)cc5
Name:(4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one
ChEMBL: CHEMBL3357659
ZINC: ZINC000144267411
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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