Chemical Components in the PDB

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T1C : Summary

Code

T1C

One-letter code

X

Molecule name

TIGECYCLINE

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,4aS,11aR,12aS)-8-[(N-tert-butylglycyl)amino]-3-carbamoyl-2,4a,5,7-tetrahydroxy-N,N,N',N'-tetramethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracene-1,10-diaminium
OpenEye OEToolkits 1.9.2 [(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

Formal charge

2

Molecular weight

587.665 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

FPZLLRFZJZRHSY-HJYUBDRYSA-P
T1C

wwPDB Information

Atom count

83 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-07

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned