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BioLiP

PDB CCD ID: 74X
Number of entries in BioLiP: 2
Chemical formula: C18 H18 Cl F3 N4 O4 S
InChI: InChI=1S/C18H18ClF3N4O4S/c1-8-7-26(17(29)25-15(8)28)14-5-12(27)13(30-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14-/m0/s1
InChIKey: IJDGQXGQAWBJEG-MJBXVCDLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O
CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O
CACTVS 3.385CC1=CN([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)NC1=O)C2CC(C(O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O
ACDLabs 12.01FC(F)(F)c1cc(ccc1Cl)NC(=S)NCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
Name:1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxol an-2-yl]methyl]thiourea;
(THIO)UREA-ALPHA-DEOXYTHYMIDINE DERIVATIVE
ChEMBL: CHEMBL392137
ZINC: ZINC000028864538
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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