Chemical Components in the PDB

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0W0 : Summary

Code

0W0

One-letter code

X

Molecule name

(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
OpenEye OEToolkits 1.7.6 2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S,3R)-4-[[3-[1,5-bis(oxidanyl)-4-oxidanylidene-pyridin-2-yl]-1,2-oxazol-5-yl]carbonylamino]-1-oxidanylidene-3-(sulfoamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid

Formula

C22 H24 N8 O13 S2

Formal charge

0

Molecular weight

672.602 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(N(O)C=C1O)c2noc(c2)C(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N
SMILES CACTVS 3.370 CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CNC(=O)c1onc(c1)C2=CC(=O)C(=CN2O)O)N[S](O)(=O)=O)c3csc(N)n3)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(CNC(=O)c2cc(no2)C3=CC(=O)C(=CN3O)O)NS(=O)(=O)O
Canonical SMILES CACTVS 3.370 CC(C)(O\N=C(C(=O)N[C@H](C=O)[C@@H](CNC(=O)c1onc(c1)C2=CC(=O)C(=CN2O)O)N[S](O)(=O)=O)\c3csc(N)n3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H](CNC(=O)c2cc(no2)C3=CC(=O)C(=CN3O)O)NS(=O)(=O)O

IUPAC InChI

InChI=1S/C22H24N8O13S2/c1-22(2,20(36)37)43-28-17(12-8-44-21(23)26-12)19(35)25-11(7-31)10(29-45(39,40)41)5-24-18(34)16-3-9(27-42-16)13-4-14(32)15(33)6-30(13)38/h3-4,6-8,10-11,29,33,38H,5H2,1-2H3,(H2,23,26)(H,24,34)(H,25,35)(H,36,37)(H,39,40,41)/b28-17-/t10-,11-/m1/s1

IUPAC InChI key

OFOVQVNKWTUULV-NEEHKMPWSA-N
0W0

wwPDB Information

Atom count

69 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-16

Last modified at

2012-10-12

Status

Released

Obsoleted

Not Assigned