Chemical Components in the PDB

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UE1 : Summary

Code

UE1

One-letter code

X

Molecule name

(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate

Synonyms

MC-1 (open form)

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate
OpenEye OEToolkits 1.7.2 2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-1-[[4-[(2R)-2,3-bis(oxidanyl)propyl]-3-[4,5-bis(oxidanyl)pyridin-2-yl]-5-oxidanylidene-1,2,4-triazol-1-yl]sulfonylcarbamoylamino]-3-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoate

Formula

C23 H27 N10 O13 S2

Formal charge

-1

Molecular weight

715.65 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(C(=NN1S(=O)(=O)NC(=O)NCC(C=O)NC(=O)C(=N\OC(C([O-])=O)(C)C)/c2nc(sc2)N)c3ncc(O)c(O)c3)CC(O)CO
SMILES CACTVS 3.370 CC(C)(ON=C(C(=O)N[CH](CNC(=O)N[S](=O)(=O)N1N=C(N(C[CH](O)CO)C1=O)c2cc(O)c(O)cn2)C=O)c3csc(N)n3)C([O-])=O
SMILES OpenEye OEToolkits 1.7.2 CC(C)(C(=O)[O-])ON=C(c1csc(n1)N)C(=O)NC(CNC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)c3cc(c(cn3)O)O)CC(CO)O)C=O
Canonical SMILES CACTVS 3.370 CC(C)(O\N=C(/C(=O)N[C@@H](CNC(=O)N[S](=O)(=O)N1N=C(N(C[C@@H](O)CO)C1=O)c2cc(O)c(O)cn2)C=O)c3csc(N)n3)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)(C(=O)[O-])O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CNC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)c3cc(c(cn3)O)O)C[C@H](CO)O)C=O

IUPAC InChI

InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)46-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21(42)31-48(44,45)33-22(43)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,27,39)(H,40,41)(H2,26,31,42)/p-1/b30-16-/t10-,11+/m0/s1

IUPAC InChI key

CVHWOSQJHWFYSJ-DXKYJFGHSA-M
UE1

wwPDB Information

Atom count

75 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned