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BioLiP

PDB CCD ID: 90F
Number of entries in BioLiP: 3
Chemical formula: C32 H36 Cl2 F N7 O3
InChI: InChI=1S/C32H36Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h4-5,14-20H,3,6-13H2,1-2H3,(H,37,43)(H2,38,39,40)/t19-/m1/s1
InChIKey: DZCSXXJKTFXZJX-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1Nc2c3cc(ccc3[nH]n2)OC(C)c4c(cncc4Cl)Cl)F)N5CCC(CC5)N6CCOCC6
CACTVS 3.385CCC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[CH](C)c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6CCOCC6
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1Nc2c3cc(ccc3[nH]n2)O[C@H](C)c4c(cncc4Cl)Cl)F)N5CCC(CC5)N6CCOCC6
CACTVS 3.385CCC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6CCOCC6
Name:~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]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)(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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