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BioLiP

PDB CCD ID: 9VV
Number of entries in BioLiP: 2
Chemical formula: C28 H29 F N10 O
InChI: InChI=1S/C28H29FN10O/c1-19(40)35-28(2,22-4-6-24(29)7-5-22)23-14-30-27(31-15-23)38-10-8-37(9-11-38)26-25-12-20(17-39(25)34-18-32-26)21-13-33-36(3)16-21/h4-7,12-18H,8-11H2,1-3H3,(H,35,40)/t28-/m0/s1
InChIKey: JWBYZGLZBJQWBU-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N[C@@](C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(NC(C)=O)c6ccc(F)cc6)c3c2
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(NC(C)=O)c6ccc(F)cc6)c3c2
OpenEye OEToolkits 2.0.7CC(=O)NC(C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C
Name:~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide
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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