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BioLiP

PDB CCD ID: 1WY
Number of entries in BioLiP: 1
Chemical formula: C22 H20 Cl N5 O2
InChI: InChI=1S/C22H20ClN5O2/c1-3-20(29)26-13-8-9-19(30-2)18(10-13)27-22-25-12-16(23)21(28-22)15-11-24-17-7-5-4-6-14(15)17/h4-12,24H,3H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKey: WBICYBFULYQLHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc(c(OC)cc1)Nc2ncc(Cl)c(n2)c4c3ccccc3nc4)CC
CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)c1
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(c(c1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)OC
Name:N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
ZINC: ZINC000095921177
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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