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BioLiP

PDB CCD ID: XYR
Number of entries in BioLiP: 1
Chemical formula: C28 H32 F2 N6 O2
InChI: InChI=1S/C28H32F2N6O2/c1-18-6-7-25(38-9-8-34(3)4)13-26(18)27(37)33-19(2)20-10-21(23-14-31-35(5)16-23)12-22(11-20)24-15-32-36(17-24)28(29)30/h6-7,10-17,19,28H,8-9H2,1-5H3,(H,33,37)
InChIKey: RPSOBHALDUJHHY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)C)OCCN(C)C
ACDLabs 12.01FC(F)n1cc(cn1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
CACTVS 3.385C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(C)c4
CACTVS 3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(C)c4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)C)OCCN(C)C
Name:N-{(1R)-1-[(3P,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
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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