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BioLiP

PDB CCD ID: XQ6
Number of entries in BioLiP: 2
Chemical formula: C41 H43 Cl F4 N8 O2
InChI: InChI=1S/C41H43ClF4N8O2/c1-23-18-40(11-5-13-53(40)20-23)22-56-39-50-36-28(17-30(42)33(35(36)43)37-34(41(44,45)46)24(2)16-31(47)49-37)38(51-39)54-15-14-52(21-25(54)3)32(55)9-8-26-6-4-7-27-10-12-48-19-29(26)27/h4,6-9,16-17,25,48H,1,5,10-15,18-22H2,2-3H3,(H2,47,49)/b9-8+/t25-,40-/m0/s1
InChIKey: XQQOMNLLENOABJ-FXWKYHFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(CC4C)C(=O)C=Cc5cccc6c5CNCC6)OCC78CCCN7CC(=C)C8)Cl)N
CACTVS 3.385C[CH]1CN(CCN1c2nc(OC[C]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)C=Cc7cccc8CCNCc78
ACDLabs 12.01FC(F)(F)c1c(C)cc(N)nc1c1c(F)c2nc(nc(N3CCN(CC3C)C(=O)/C=C/c3cccc4CCNCc43)c2cc1Cl)OCC12CC(=C)CN2CCC1
CACTVS 3.385C[C@H]1CN(CCN1c2nc(OC[C@@]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)\C=C\c7cccc8CCNCc78
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(C[C@@H]4C)C(=O)/C=C/c5cccc6c5CNCC6)OC[C@@]78CCCN7CC(=C)C8)Cl)N
Name:(2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-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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