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DO3 : Summary

Code

DO3

One-letter code

X

Molecule name

10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2',2''-{10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid
OpenEye OEToolkits 1.5.0 2-[(1S,7R)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Formula

C17 H32 N4 O7

Formal charge

0

Molecular weight

404.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN1CCN(CCN(CCN(CC(O)C)CC1)CC(=O)O)CC(=O)O
SMILES CACTVS 3.341 C[CH](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CN1CC[N@](CCN(CC[N@](CC1)CC(=O)O)CC(=O)O)CC(=O)O)O

IUPAC InChI

InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1

IUPAC InChI key

IQUHNCOJRJBMSU-CQSZACIVSA-N
DO3

wwPDB Information

Atom count

60 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned