Chemical Components in the PDB

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6EK : Summary

Code

6EK

One-letter code

X

Molecule name

(2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.4 (2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S},4~{S})-5-aminocarbonyloxy-4-oxidanyl-2-[[(2~{S},3~{S})-3-oxidanylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-3-(2-azanyl-1~{H}-imidazol-5-yl)propanoyl]amino]-3-(2-chloranyl-1~{H}-imidazol-5-yl)-3-oxidanyl-propanoic acid

Formula

C24 H35 Cl N10 O10

Formal charge

0

Molecular weight

659.049 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(C(Cc1nc(N)nc1)NC(C(NC(C2NCCCC2O)=O)CC(COC(N)=O)O)=O)NC(C(O)=O)C(O)c3cnc(n3)Cl
SMILES CACTVS 3.385 NC(=O)OC[CH](O)C[CH](NC(=O)[CH]1NCCC[CH]1O)C(=O)N[CH](Cc2[nH]c(N)nc2)C(=O)N[CH]([CH](O)c3[nH]c(Cl)nc3)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1c([nH]c(n1)N)CC(C(=O)NC(C(c2cnc([nH]2)Cl)O)C(=O)O)NC(=O)C(CC(COC(=O)N)O)NC(=O)C3C(CCCN3)O
Canonical SMILES CACTVS 3.385 NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@@H]1O)C(=O)N[C@@H](Cc2[nH]c(N)nc2)C(=O)N[C@@H]([C@H](O)c3[nH]c(Cl)nc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1c([nH]c(n1)N)C[C@@H](C(=O)N[C@@H]([C@@H](c2cnc([nH]2)Cl)O)C(=O)O)NC(=O)[C@H](C[C@@H](COC(=O)N)O)NC(=O)[C@@H]3[C@H](CCCN3)O

IUPAC InChI

InChI=1S/C24H35ClN10O10/c25-22-29-7-13(34-22)17(38)16(21(42)43)35-19(40)11(4-9-6-30-23(26)31-9)32-18(39)12(5-10(36)8-45-24(27)44)33-20(41)15-14(37)2-1-3-28-15/h6-7,10-12,14-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)/t10-,11-,12-,14-,15-,16-,17+/m0/s1

IUPAC InChI key

UFNFLYFKIYFJJJ-PLHJXKGHSA-N
6EK

wwPDB Information

Atom count

80 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-23

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned