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BioLiP

PDB CCD ID: X7T
Number of entries in BioLiP: 1
Chemical formula: C24 H29 F2 N5 O3
InChI: InChI=1S/C24H29F2N5O3/c1-15(32)31-10-6-20-21(13-31)28-23(27-17-7-11-33-14-17)24(29-20)30-8-4-18(5-9-30)34-22-3-2-16(25)12-19(22)26/h2-3,12,17-18H,4-11,13-14H2,1H3,(H,27,28)/t17-/m1/s1
InChIKey: HSWVJQBEXRKOBZ-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCc2c(nc(c(n2)N3CCC(CC3)Oc4ccc(cc4F)F)N[C@@H]5CCOC5)C1
ACDLabs 12.01Fc1ccc(OC2CCN(CC2)c2nc3CCN(Cc3nc2NC2CCOC2)C(C)=O)c(F)c1
CACTVS 3.385CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F)c(N[C@@H]5CCOC5)nc2C1
OpenEye OEToolkits 2.0.7CC(=O)N1CCc2c(nc(c(n2)N3CCC(CC3)Oc4ccc(cc4F)F)NC5CCOC5)C1
CACTVS 3.385CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F)c(N[CH]5CCOC5)nc2C1
Name:1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-1-one
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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