Chemical Components in the PDB

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0QJ : Summary

Code

0QJ

One-letter code

X

Molecule name

5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine
OpenEye OEToolkits 1.7.6 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]propyl]-3-(4-tert-butylphenyl)urea

Formula

C25 H36 N8 O4

Formal charge

0

Molecular weight

512.605 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O
SMILES CACTVS 3.370 CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)NC(=O)NCCCN(C)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.370 CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)NC(=O)NCCCN(C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

IUPAC InChI

InChI=1S/C25H36N8O4/c1-25(2,3)15-6-8-16(9-7-15)31-24(36)27-10-5-11-32(4)12-17-19(34)20(35)23(37-17)33-14-30-18-21(26)28-13-29-22(18)33/h6-9,13-14,17,19-20,23,34-35H,5,10-12H2,1-4H3,(H2,26,28,29)(H2,27,31,36)/t17-,19-,20-,23-/m1/s1

IUPAC InChI key

DHTNDMXCZIAPMX-ZDXOVATRSA-N
0QJ

wwPDB Information

Atom count

73 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-12

Last modified at

2012-10-12

Status

Released

Obsoleted

Not Assigned