Chemical Components in the PDB

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K0T : Summary

Code

K0T

One-letter code

X

Molecule name

(2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid

Formula

C34 H45 N7 O6 S

Formal charge

0

Molecular weight

679.829 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[CH]3C(=O)N[CH](CCc4ccccc4)C(=O)N[CH](CCCNC(N)=N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CN(C)c1cccc2c1cccc2S(=O)(=O)N3CCCCC3C(=O)NC(CCc4ccccc4)C(=O)NC(CCCNC(=N)N)C(=O)O
Canonical SMILES CACTVS 3.385 CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c3cccc4c3cccc4N(C)C

IUPAC InChI

InChI=1S/C34H45N7O6S/c1-40(2)28-17-8-14-25-24(28)13-9-18-30(25)48(46,47)41-22-7-6-16-29(41)32(43)38-26(20-19-23-11-4-3-5-12-23)31(42)39-27(33(44)45)15-10-21-37-34(35)36/h3-5,8-9,11-14,17-18,26-27,29H,6-7,10,15-16,19-22H2,1-2H3,(H,38,43)(H,39,42)(H,44,45)(H4,35,36,37)/t26-,27-,29-/m0/s1

IUPAC InChI key

MKNCAFDCRIGOAN-YCVJPRETSA-N
K0T

wwPDB Information

Atom count

93 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-12

Last modified at

2020-05-08

Status

Released

Obsoleted

Not Assigned