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BioLiP

PDB CCD ID: 7H3
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Br F N4 O2 S
InChI: InChI=1S/C18H16BrFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
InChIKey: DACRJCISVSMZQT-XTZNXHDOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=O)c2ccc(cn2)Br)C34C(CCO3)CSC(=N4)N)F
CACTVS 3.385NC1=N[C@]2(OCC[C@H]2CS1)c3cc(NC(=O)c4ccc(Br)cn4)ccc3F
ACDLabs 12.01c4(Br)ccc(C(Nc3ccc(c(C12C(CSC(N)=N1)CCO2)c3)F)=O)nc4
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=O)c2ccc(cn2)Br)[C@@]34[C@@H](CCO3)CSC(=N4)N)F
CACTVS 3.385NC1=N[C]2(OCC[CH]2CS1)c3cc(NC(=O)c4ccc(Br)cn4)ccc3F
Name:N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide
ChEMBL: CHEMBL3919597
ZINC: ZINC000145711034
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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