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BioLiP

PDB CCD ID: 58H
Number of entries in BioLiP: 3
Chemical formula: C28 H26 Cl F N4 O3
InChI: InChI=1S/C28H26ClFN4O3/c1-4-28(36,5-2)18-11-14-34(15-12-18)17-23-24(27(35)37-3)25(20-10-9-19(30)16-21(20)29)33-26(32-23)22-8-6-7-13-31-22/h1-2,6-10,13,16,18,25,36H,11-12,14-15,17H2,3H3,(H,32,33)
InChIKey: GKZRJYVILONFJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C1=C(CN2CC[CH](CC2)C(O)(C#C)C#C)NC(=N[CH]1c3ccc(F)cc3Cl)c4ccccn4
CACTVS 3.385COC(=O)C1=C(CN2CC[C@@H](CC2)C(O)(C#C)C#C)NC(=N[C@H]1c3ccc(F)cc3Cl)c4ccccn4
OpenEye OEToolkits 1.9.2COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3ccccn3)CN4CCC(CC4)C(C#C)(C#C)O
ACDLabs 12.01C(C(C4CCN(CC1=C(C(OC)=O)C(N=C(N1)c2ccccn2)c3c(Cl)cc(F)cc3)CC4)(O)C#C)#C
Name:methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate
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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