Chemical Components in the PDB

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J3W : Summary

Code

J3W

One-letter code

X

Molecule name

methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate

Formula

C40 H53 N5 O6 S

Formal charge

0

Molecular weight

731.944 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)C(C(C)(C)C)NC(=O)OC)O
Canonical SMILES CACTVS 3.385 COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O

IUPAC InChI

InChI=1S/C40H53N5O6S/c1-27(2)33-35(46)41-22-8-7-11-28-13-15-29(16-14-28)25-40(50,37(48)42-33)21-10-23-45(44-36(47)34(39(3,4)5)43-38(49)51-6)26-30-17-19-31(20-18-30)32-12-9-24-52-32/h7-9,12-20,24,27,33-34,50H,10-11,21-23,25-26H2,1-6H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/b8-7-/t33-,34+,40+/m0/s1

IUPAC InChI key

NERZJFGHXSDKOR-SDGWMEQNSA-N
J3W

wwPDB Information

Atom count

105 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-21

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned