T1C

TIGECYCLINE

Created:	2011-11-07
Last modified:	2014-09-05

Find Related PDB Entry
25 entries where T1C 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	2
Atom Count	83
Chiral Atom Count	4
Bond Count	86
Aromatic Bond Count	6

2D diagram of T1C

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	TIGECYCLINE
Systematic Name (OpenEye OEToolkits)	[(1S,4aS,11aR,12aS)-3-aminocarbonyl-8-[2-(tert-butylamino)ethanoylamino]-10-(dimethylazaniumyl)-2,4a,5,7-tetrakis(oxidanyl)-4,6-bis(oxidanylidene)-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-dimethyl-azanium
Formula	C₂₉ H₄₁ N₅ O₈
Molecular Weight	587.665
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C1=C(O)C4(O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CNC(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N
SMILES	CACTVS	3.385	C[NH+](C)[CH]1[CH]2C[CH]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)[NH+](C)C
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O)C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C
Canonical SMILES	CACTVS	3.385	C[NH+](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[NH+](C)C
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C
InChI	InChI	1.03	InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+2/t12-,14-,21-,29-/m0/s1
InChIKey	InChI	1.03	FPZLLRFZJZRHSY-HJYUBDRYSA-P

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.