Chemical Components in the PDB

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1ZK : Summary

Code

1ZK

One-letter code

X

Molecule name

4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium

Synonyms

U75875

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(2S)-3-{[(1S,2R,3R,4R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium
OpenEye OEToolkits 1.5.0 (2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-(2-naphthalen-1-yloxyethanoylamino)propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yl-hexanamide

Formula

C45 H62 N7 O7

Formal charge

1

Molecular weight

813.016 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ncccc1)C(NC(=O)C(C(C)C)C(O)C(O)C(NC(=O)C(NC(=O)COc3c2ccccc2ccc3)Cc4cnc[nH+]4)CC5CCCCC5)C(C)CC
SMILES CACTVS 3.341 CC[CH](C)[CH](NC(=O)[CH](C(C)C)[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5
SMILES OpenEye OEToolkits 1.5.0 CCC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)C(Cc3c[nH]c[nH+]3)NC(=O)COc4cccc5c4cccc5)O)O
Canonical SMILES CACTVS 3.341 CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C)[C@@H](C(=O)NCc1ccccn1)NC(=O)[C@H](C(C)C)[C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)COc4cccc5c4cccc5)O)O

IUPAC InChI

InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/p+1/t29-,35-,36-,39+,40-,41+,42+/m0/s1

IUPAC InChI key

ZTKCGLWIXHAITR-JIFWBGJESA-O
1ZK

wwPDB Information

Atom count

121 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-26

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned