Chemical Components in the PDB

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TDC : Summary

Code

TDC

One-letter code

X

Molecule name

5A,6-ANHYDROTETRACYCLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
OpenEye OEToolkits 1.5.0 (4S,4aS,12aS)-4-dimethylamino-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

Formula

C22 H22 N2 O7

Formal charge

0

Molecular weight

426.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)C3=C(O)C(N(C)C)C4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C
SMILES CACTVS 3.341 CN(C)[CH]1[CH]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C]2(O)C(=O)C(=C1O)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c2cccc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C)O)O
Canonical SMILES CACTVS 3.341 CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O

IUPAC InChI

InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1

IUPAC InChI key

CXCVEERYMJZMMM-DOCRCCHOSA-N
TDC

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned