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BioLiP

PDB CCD ID: ZYO
Number of entries in BioLiP: 1
Chemical formula: C22 H24 Cl F N6 O5 S
InChI: InChI=1S/C22H24ClFN6O5S/c1-4-27-10-12(2)30-17-16(19(31)18(30)22(27)33)21(32)28(11-13-5-6-15(24)14(23)9-13)25-20(17)29-8-7-26(3)36(29,34)35/h5-6,9,12,31H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
InChIKey: DXTGTNDZQFNYNI-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CC[N@](S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C
CACTVS 3.370CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O
OpenEye OEToolkits 1.7.0CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CCN(S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C
ACDLabs 12.01O=S5(=O)N(C1=NN(C(=O)c3c1n2c(C(=O)N(CC)CC2C)c3O)Cc4ccc(F)c(Cl)c4)CCN5C
CACTVS 3.370CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O
Name:(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione
ZINC: ZINC000103562908
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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