TDC

5A,6-ANHYDROTETRACYCLINE

Created:	2008-01-02
Last modified:	2011-06-04

Find Related PDB Entry
13 entries where TDC is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	3
Bond Count	56
Aromatic Bond Count	11

2D diagram of TDC

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5A,6-ANHYDROTETRACYCLINE
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	426.419
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	CXCVEERYMJZMMM-DOCRCCHOSA-N

Related Resource References

Resource Name	Reference
PubChem	126456178
CCDC/CSD	ATETCY10

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.