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BioLiP Library

PDB CCD ID: XV3
Number of entries in BioLiP: 1
Chemical formula: C41 H46 Cl F4 N9 O2
InChI: InChI=1S/C41H46ClF4N9O2/c1-23-17-40(10-7-11-54(40)19-23)22-57-39-50-36-29(16-30(42)33(35(36)43)37-34(41(44,45)46)24(2)14-31(47)49-37)38(51-39)55-13-12-53(20-26(55)4)32(56)9-8-28-15-27(21-52(5)6)25(3)18-48-28/h8-9,14-16,18,26H,1,7,10-13,17,19-22H2,2-6H3,(H2,47,49)/b9-8+/t26-,40-/m0/s1
InChIKey: ARFKGOAWGZZHCX-HGVRHMOLSA-N
SMILES:
SoftwareSMILES
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=Cc7cc(CN(C)C)c(C)cn7
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(CC4C)C(=O)C=Cc5cc(c(cn5)C)CN(C)C)OCC67CCCN6CC(=C)C7)Cl)N
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(C[C@@H]4C)C(=O)/C=C/c5cc(c(cn5)C)CN(C)C)OC[C@@]67CCCN6CC(=C)C7)Cl)N
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\c7cc(CN(C)C)c(C)cn7
ACDLabs 12.01CN(C)Cc1cc(ncc1C)/C=C/C(=O)N1CC(C)N(CC1)c1nc(nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc21)OCC12CC(=C)CN2CCC1
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-{4-[(dimethylamino)methyl]-5-methylpyridin-2-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)(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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