Chemical Components in the PDB

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4NK : Summary

Code

4NK

One-letter code

X

Molecule name

(1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium
OpenEye OEToolkits 1.9.2 [(2S)-3-[2-[(2R)-2-[[(4S)-4-azaniumyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]sulfinyl-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium

Formula

C17 H29 N5 O8 S

Formal charge

2

Molecular weight

463.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C(CCC(=O)NC(C(O)=O)CS(=O)c1ncc(n1)CC(C(=O)O)[N+](C)(C)C)[NH3+])=O
SMILES CACTVS 3.385 C[N+](C)(C)[CH](Cc1c[nH]c(n1)[S](=O)C[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(C)C(Cc1c[nH]c(n1)S(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)[NH3+])C(=O)O
Canonical SMILES CACTVS 3.385 C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@@](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])C(=O)O

IUPAC InChI

InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p+2/t10-,11-,12-,31-/m0/s1

IUPAC InChI key

SJHLSLUUWIBQNS-HBCRSHFUSA-P
4NK

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-21

Last modified at

2015-06-26

Status

Released

Obsoleted

Not Assigned