Chemical Components in the PDB

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67F : Summary

Code

67F

One-letter code

X

Molecule name

(2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.4 (2~{S})-2-[2-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]carbamothioylamino]ethyl-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic acid

Formula

C28 H38 N4 O9 S2

Formal charge

0

Molecular weight

638.753 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1C(OC(C(C1O)O)CO)NC(NCCN(S(=O)(=O)c2ccc(cc2)c3ccccc3)C(C(C)C)C(O)=O)=S)C
SMILES CACTVS 3.385 CC(C)[CH](N(CCNC(=S)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 CC(C)C(C(=O)O)N(CCNC(=S)NC1C(C(C(C(O1)CO)O)O)NC(=O)C)S(=O)(=O)c2ccc(cc2)c3ccccc3
Canonical SMILES CACTVS 3.385 CC(C)[C@H](N(CCNC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)[C@@H](C(=O)O)N(CCNC(=S)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)S(=O)(=O)c2ccc(cc2)c3ccccc3

IUPAC InChI

InChI=1S/C28H38N4O9S2/c1-16(2)23(27(37)38)32(43(39,40)20-11-9-19(10-12-20)18-7-5-4-6-8-18)14-13-29-28(42)31-26-22(30-17(3)34)25(36)24(35)21(15-33)41-26/h4-12,16,21-26,33,35-36H,13-15H2,1-3H3,(H,30,34)(H,37,38)(H2,29,31,42)/t21-,22-,23+,24-,25-,26-/m1/s1

IUPAC InChI key

NZFBENDBEOZJMI-DIVFVBEMSA-N
67F

wwPDB Information

Atom count

81 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-11

Last modified at

2016-07-01

Status

Released

Obsoleted

Not Assigned