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BioLiP

PDB CCD ID: ZFW
Number of entries in BioLiP: 1
Chemical formula: C25 H34 Cl N5 O7
InChI: InChI=1S/C25H34ClN5O7/c1-11(2)37-17-9-14(12(3)8-16(17)29-25-28-10-15(26)22(27)30-25)13-4-6-31(7-5-13)23-20(34)18(32)19(33)21(38-23)24(35)36/h8-11,13,18-21,23,32-34H,4-7H2,1-3H3,(H,35,36)(H3,27,28,29,30)/t18-,19-,20+,21-,23+/m0/s1
InChIKey: SFTKCGCNKCPXPY-KHYDEXNFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)Oc1cc(c(C)cc1Nc1nc(N)c(Cl)cn1)C1CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C2CCN(CC2)C3C(C(C(C(O3)C(=O)O)O)O)O)OC(C)C)Nc4ncc(c(n4)N)Cl
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C2CCN(CC2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC(C)C)Nc4ncc(c(n4)N)Cl
CACTVS 3.385CC(C)Oc1cc(C2CCN(CC2)[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(O)=O)c(C)cc1Nc4ncc(Cl)c(N)n4
CACTVS 3.385CC(C)Oc1cc(C2CCN(CC2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(C)cc1Nc4ncc(Cl)c(N)n4
Name:4-amino-5-chloro-2-{4-(1-beta-D-glucopyranuronosylpiperidin-4-yl)-5-methyl-2-[(propan-2-yl)oxy]anilino}pyrimidine
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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