Chemical Components in the PDB

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0UM : Summary

Code

0UM

One-letter code

X

Molecule name

(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)hexanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.6 (2S,5S)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-azanyl-5-(propylamino)hexanoic acid

Formula

C18 H29 N7 O5

Formal charge

0

Molecular weight

423.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCC(NCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.370 CCCN[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.6 CCCNC(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.370 CCCN[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCN[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C18H29N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-27H,2-6,19H2,1H3,(H,28,29)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/m0/s1

IUPAC InChI key

ZDIZXAAADLAUDS-GTAFEMJLSA-N
0UM

wwPDB Information

Atom count

59 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-20

Last modified at

2012-08-31

Status

Released

Obsoleted

Not Assigned