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BioLiP

PDB CCD ID: E57
Number of entries in BioLiP: 1
Chemical formula: C22 H26 Cl N5 O3
InChI: InChI=1S/C22H26ClN5O3/c1-3-17(11-29)26-22-25-9-13(2)20(28-22)15-8-18(24-10-15)21(31)27-19(12-30)14-5-4-6-16(23)7-14/h4-10,17,19,24,29-30H,3,11-12H2,1-2H3,(H,27,31)(H,25,26,28)/t17-,19+/m0/s1
InChIKey: GFHDSVUCETUKHU-PKOBYXMFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1)C(NC(=O)c3cc(c2nc(ncc2C)NC(CC)CO)cn3)CO
CACTVS 3.370CC[C@@H](CO)Nc1ncc(C)c(n1)c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3
OpenEye OEToolkits 1.7.6CCC(CO)Nc1ncc(c(n1)c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl)C
CACTVS 3.370CC[CH](CO)Nc1ncc(C)c(n1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3
OpenEye OEToolkits 1.7.6CC[C@@H](CO)Nc1ncc(c(n1)c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)C
Name:N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
ZINC: ZINC000071788638
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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