Chemical Components in the PDB

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3US : Summary

Code

3US

One-letter code

X

Molecule name

N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
OpenEye OEToolkits 1.9.2 N-[4-[[9-[(2R,3R,4S,5R)-5-[[3-[(4-tert-butylphenyl)carbamoylamino]propyl-propan-2-yl-amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]butyl]ethanamide

Formula

C33 H51 N9 O5

Formal charge

0

Molecular weight

653.815 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCCNc4ncnc1c4ncn1C2OC(C(O)C2O)CN(C(C)C)CCCNC(=O)Nc3ccc(cc3)C(C)(C)C)C
SMILES CACTVS 3.385 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34
SMILES OpenEye OEToolkits 1.9.2 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C(C(C(O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O
Canonical SMILES CACTVS 3.385 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O

IUPAC InChI

InChI=1S/C33H51N9O5/c1-21(2)41(17-9-16-36-32(46)40-24-12-10-23(11-13-24)33(4,5)6)18-25-27(44)28(45)31(47-25)42-20-39-26-29(37-19-38-30(26)42)35-15-8-7-14-34-22(3)43/h10-13,19-21,25,27-28,31,44-45H,7-9,14-18H2,1-6H3,(H,34,43)(H,35,37,38)(H2,36,40,46)/t25-,27-,28-,31-/m1/s1

IUPAC InChI key

UMDWALJSYFZDHM-QWOIFIOOSA-N
3US

wwPDB Information

Atom count

98 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-06

Last modified at

2014-11-28

Status

Released

Obsoleted

Not Assigned