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BioLiP

PDB CCD ID: XXW
Number of entries in BioLiP: 1
Chemical formula: C29 H34 F2 N6 O3
InChI: InChI=1S/C29H34F2N6O3/c1-19-6-7-26(40-9-8-35(3)4)13-27(19)28(38)34-20(2)21-10-22(24-14-32-36(16-24)18-39-5)12-23(11-21)25-15-33-37(17-25)29(30)31/h6-7,10-17,20,29H,8-9,18H2,1-5H3,(H,34,38)
InChIKey: LIRIQAQUTUHLJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)COC)OCCN(C)C
CACTVS 3.385COCn1cc(cn1)c2cc(cc(c2)c3cnn(c3)C(F)F)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)COC)OCCN(C)C
ACDLabs 12.01FC(F)n1cc(cn1)c1cc(cc(c1)c1cn(COC)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
CACTVS 3.385COCn1cc(cn1)c2cc(cc(c2)c3cnn(c3)C(F)F)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C
Name:N-[(1R)-1-{(3M,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-[1-(methoxymethyl)-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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