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SummaryGeometryRelated PDB entries

VQT

Summary
Name:(4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
Formula:C29 H29 Cl F3 N7 O S
Formal charge:0
Formula weight:616.1 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
OpenEye OEToolkits2.0.74-[6-chloranyl-4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoranyl-1,3-benzothiazol-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC1CC2(CCCN2C1)COc1nc2c(F)c(c3ccc(F)c4sc(N)nc34)c(Cl)cc2c(n1)N1CC2CCC(N2)C1
InChIInChI1.06InChI=1S/C29H29ClF3N7OS/c30-19-8-18-23(22(33)21(19)17-4-5-20(32)25-24(17)36-27(34)42-25)37-28(38-26(18)39-11-15-2-3-16(12-39)35-15)41-13-29-6-1-7-40(29)10-14(31)9-29/h4-5,8,14-16,35H,1-3,6-7,9-13H2,(H2,34,36)/t14-,15-,16+,29+/m1/s1
InChIKeyInChI1.06SDXLEIDIYQSYQN-VKUCFUFASA-N
SMILES_CANONICALCACTVS3.385Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8
SMILESCACTVS3.385Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)Cl)nc(s2)N)F
SMILESOpenEye OEToolkits2.0.7c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)Cl)nc(s2)N)F

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건을2024-07-17부터공개중

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