Chemical Components in the PDB

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MQZ : Summary

Code

MQZ

One-letter code

X

Molecule name

Bottromycin A2 derivative

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-9-(2-methylsulfinylethyl)-2,8,11-tris(oxidanylidene)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate

Formula

C42 H62 N8 O8 S2

Formal charge

0

Molecular weight

871.12 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](CC[S](C)=O)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4
SMILES OpenEye OEToolkits 2.0.7 CC1CCN2C1C(=O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C)c3ccccc3)C(=O)NC(CC(=O)OC)c4nccs4)C(C)(C)C)NCC2=O)C(C)(C)C)CCS(=O)C
Canonical SMILES CACTVS 3.385 COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3ccccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)(C)C)/NCC2=O)C(C)(C)C)CCS(=O)C

IUPAC InChI

InChI=1S/C42H62N8O8S2/c1-24-16-19-50-29(51)23-44-35(33(41(3,4)5)49-36(53)27(17-21-60(10)57)45-38(55)32(24)50)48-34(42(6,7)8)39(56)47-31(25(2)26-14-12-11-13-15-26)37(54)46-28(22-30(52)58-9)40-43-18-20-59-40/h11-15,18,20,24-25,27-28,31-34H,16-17,19,21-23H2,1-10H3,(H,44,48)(H,45,55)(H,46,54)(H,47,56)(H,49,53)/t24-,25+,27+,28-,31+,32+,33-,34-,60?/m1/s1

IUPAC InChI key

KLEHJGAXZNKYKR-DXPHEUDUSA-N
MQZ

wwPDB Information

Atom count

122 (60 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-21

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned