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BioLiP

PDB CCD ID: QP1
Number of entries in BioLiP: 5
Chemical formula: C27 H28 F N5 O3 S
InChI: InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
InChIKey: ROSRKSKXAAIZOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1
ACDLabs 12.01c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SCCOC)c4ccc(cc4)F)OC
Name:N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
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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