Chemical Components in the PDB

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6MM : Summary

Code

6MM

One-letter code

X

Molecule name

6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)
OpenEye OEToolkits 2.0.4 2-[[(3'~{a}~{R},4~{S},6'~{R},6'~{a}~{R})-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6~{a}-dihydro-3~{a}~{H}-furo[3,4-d][1,3]dioxole]-6'-yl]methylamino]-6-azanyl-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C21 H26 N6 O6

Formal charge

0

Molecular weight

458.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C6(OCC4(OC(CNc3nc2cc1C(=O)NC(N)=Nc1cc2n3)C5OC(OC45)(C)C)O6)(C)C
SMILES CACTVS 3.385 CC1(C)O[CH]2[CH](CNc3[nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C]6(COC(C)(C)O6)[CH]2O1
SMILES OpenEye OEToolkits 2.0.4 CC1(OCC2(O1)C3C(C(O2)CNc4[nH]c5cc6c(cc5n4)N=C(NC6=O)N)OC(O3)(C)C)C
Canonical SMILES CACTVS 3.385 CC1(C)O[C@@H]2[C@@H](CNc3[nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C@]6(COC(C)(C)O6)[C@@H]2O1
Canonical SMILES OpenEye OEToolkits 2.0.4 CC1(OC[C@]2(O1)[C@H]3[C@@H]([C@H](O2)CNc4[nH]c5cc6c(cc5n4)N=C(NC6=O)N)OC(O3)(C)C)C

IUPAC InChI

InChI=1S/C21H26N6O6/c1-19(2)29-8-21(33-19)15-14(31-20(3,4)32-15)13(30-21)7-23-18-25-11-5-9-10(6-12(11)26-18)24-17(22)27-16(9)28/h5-6,13-15H,7-8H2,1-4H3,(H2,23,25,26)(H3,22,24,27,28)/t13-,14-,15-,21+/m1/s1

IUPAC InChI key

SAAYEWUENSTOGT-JRMKUOIOSA-N
6MM

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-09

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned