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BioLiP Library

PDB CCD ID: EJ7
Number of entries in BioLiP: 1
Chemical formula: C18 H18 F N5 O3
InChI: InChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1
InChIKey: LUOFRFUNXXGHFC-UCMVZMLTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C2CC2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OC
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C]3(C)N=C(N)O[CH]4C[CH]34
ACDLabs 12.01c1(cc(c(cc1)F)C3(C)C2CC2OC(=N3)N)NC(=O)c4cnc(cn4)OC
OpenEye OEToolkits 2.0.6C[C@]1([C@H]2C[C@H]2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OC
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)O[C@@H]4C[C@H]34
Name:N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
ChEMBL: CHEMBL3693258
ZINC: ZINC000226050910
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)(download the PDF file).
  • 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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