Chemical Components in the PDB

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ATC : Summary

Code

ATC

One-letter code

X

Molecule name

9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(N,N-dimethylglycyl)amino]-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
OpenEye OEToolkits 1.5.0 (4S,4aS,5aR,12aS)-4-dimethylamino-9-(2-dimethylaminoethanoylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

Formula

C25 H30 N4 O8

Formal charge

0

Molecular weight

514.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc3c(O)c2C(=O)C1=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(C)C)C4CC1Cc2cc3)CN(C)C
SMILES CACTVS 3.341 CN(C)CC(=O)Nc1ccc2C[CH]3C[CH]4[CH](N(C)C)C(=C(C(N)=O)C(=O)[C]4(O)C(=C3C(=O)c2c1O)O)O
SMILES OpenEye OEToolkits 1.5.0 CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O
Canonical SMILES CACTVS 3.341 CN(C)CC(=O)Nc1ccc2C[C@H]3C[C@H]4[C@H](N(C)C)C(=C(C(N)=O)C(=O)[C@@]4(O)C(=C3C(=O)c2c1O)O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O

IUPAC InChI

InChI=1S/C25H30N4O8/c1-28(2)9-14(30)27-13-6-5-10-7-11-8-12-18(29(3)4)21(33)17(24(26)36)23(35)25(12,37)22(34)16(11)20(32)15(10)19(13)31/h5-6,11-12,18,31,33-34,37H,7-9H2,1-4H3,(H2,26,36)(H,27,30)/t11-,12-,18-,25-/m0/s1

IUPAC InChI key

OAZYAPOSQALFER-CLPWGHEBSA-N
ATC

wwPDB Information

Atom count

67 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned