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BioLiP

PDB CCD ID: 390
Number of entries in BioLiP: 2
Chemical formula: C24 H20 Cl2 F N5 O2
InChI: InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F
OpenEye OEToolkits 1.7.6Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F
ACDLabs 12.01Clc1cccc(c1)C(NC(=O)c4cc(c2nc(ncc2C)Nc3ccc(F)cc3Cl)cn4)CO
CACTVS 3.385Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4cccc(Cl)c4
CACTVS 3.385Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[CH](CO)c4cccc(Cl)c4
Name:4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL583042
ZINC: ZINC000035880991
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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