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SummaryGeometryRelated PDB entries

A1CVG

Summary
Name:(8aR,9S,10R)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-6,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(5H)-one
Formula:C26 H27 N5 O2
Formal charge:0
Formula weight:441.525 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(9R,10R)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-5,6,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(4H)-one
OpenEye OEToolkits3.1.0.0(9~{R})-9-[4-[(2-cyclopropylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,3,4]tetrazolo[5,1-b]quinazolin-8-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C1CC(C)(C)CC=2Nc3nnnn3C(c3ccc(OCc4ccccc4C4CC4)cc3)C=21
InChIInChI1.06InChI=1S/C26H27N5O2/c1-26(2)13-21-23(22(32)14-26)24(31-25(27-21)28-29-30-31)17-9-11-19(12-10-17)33-15-18-5-3-4-6-20(18)16-7-8-16/h3-6,9-12,16,24H,7-8,13-15H2,1-2H3,(H,27,28,30)/t24-/m1/s1
InChIKeyInChI1.06ARVXHSFXFQOSJX-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.385CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[C@@H]2c4ccc(OCc5ccccc5C6CC6)cc4
SMILESCACTVS3.385CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[CH]2c4ccc(OCc5ccccc5C6CC6)cc4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1(CC2=C([C@H](n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C
SMILESOpenEye OEToolkits3.1.0.0CC1(CC2=C(C(n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C

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PDB entries from 2025-12-24

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