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BioLiP

PDB CCD ID: ZYY
Number of entries in BioLiP: 1
Chemical formula: C22 H26 F N5 O5 S
InChI: InChI=1S/C22H26FN5O5S/c1-12(2)26-10-13(3)28-17-16(19(29)18(28)22(26)31)21(30)27(11-14-6-8-15(23)9-7-14)24-20(17)25(4)34(5,32)33/h6-9,12-13,29H,10-11H2,1-5H3/t13-/m0/s1
InChIKey: ITPCGSTZGSTIFB-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N(C3=NN(C(=O)c2c3n1c(C(=O)N(CC1C)C(C)C)c2O)Cc4ccc(F)cc4)C)C
OpenEye OEToolkits 1.7.0CC1CN(C(=O)c2n1c3c(c2O)C(=O)N(N=C3N(C)S(=O)(=O)C)Cc4ccc(cc4)F)C(C)C
CACTVS 3.370CC(C)N1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O)c23)C1=O
CACTVS 3.370CC(C)N1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O)c23)C1=O
OpenEye OEToolkits 1.7.0C[C@H]1CN(C(=O)c2n1c3c(c2O)C(=O)N(N=C3N(C)S(=O)(=O)C)Cc4ccc(cc4)F)C(C)C
Name:N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-methylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfonamide
ZINC: ZINC000035985610
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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