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BioLiP

PDB CCD ID: TWU
Number of entries in BioLiP: 2
Chemical formula: C24 H29 Cl N6 O2
InChI: InChI=1S/C24H29ClN6O2/c1-14-10-17(8-9-33-14)31-20(32)11-24(2,30-23(31)26)18-4-3-5-19(21(18)25)29-16-12-27-22(28-13-16)15-6-7-15/h3-5,12-15,17,29H,6-11H2,1-2H3,(H2,26,30)/t14-,17-,24-/m0/s1
InChIKey: RUZADINCVKIRSK-NPALWHDTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1C[C@H](CCO1)N2C(=N)N[C@@](C)(CC2=O)c3cccc(Nc4cnc(nc4)C5CC5)c3Cl
OpenEye OEToolkits 2.0.7CC1CC(CCO1)N2C(=O)CC(NC2=N)(C)c3cccc(c3Cl)Nc4cnc(nc4)C5CC5
OpenEye OEToolkits 2.0.7[H]/N=C/1\N[C@](CC(=O)N1[C@H]2CCO[C@H](C2)C)(C)c3cccc(c3Cl)Nc4cnc(nc4)C5CC5
ACDLabs 12.01Clc1c(Nc2cnc(nc2)C2CC2)cccc1C1(C)CC(=O)N(C2CC(C)OCC2)C(=N)N1
CACTVS 3.385C[CH]1C[CH](CCO1)N2C(=N)N[C](C)(CC2=O)c3cccc(Nc4cnc(nc4)C5CC5)c3Cl
Name:(2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one
ChEMBL: CHEMBL5204196
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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