Chemical Components in the PDB

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V78 : Summary

Code

V78

One-letter code

X

Molecule name

methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

Formula

C40 H55 N5 O6 S

Formal charge

0

Molecular weight

733.96 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)[CH]4C[CH]=[S]=[CH]4)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)C4CC=S=C4)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)[C@@H]4C[CH]=[S]=[CH]4)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)[C@@H]4CC=S=C4)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O

IUPAC InChI

InChI=1S/C40H55N5O6S/c1-27(2)33-35(46)41-21-8-7-10-28-11-13-29(14-12-28)24-40(50,37(48)42-33)20-9-22-45(44-36(47)34(39(3,4)5)43-38(49)51-6)25-30-15-17-31(18-16-30)32-19-23-52-26-32/h7-8,11-18,23,26-27,32-34,50H,9-10,19-22,24-25H2,1-6H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/b8-7-/t32-,33+,34-,40-/m1/s1

IUPAC InChI key

CCIGJYBWBZXKTK-ZFOWIRSQSA-N
V78

wwPDB Information

Atom count

107 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-08

Last modified at

2014-12-12

Status

Released

Obsoleted

Not Assigned