Chemical Components in the PDB

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X5C : Summary

Code

X5C

One-letter code

X

Molecule name

N-[(2S)-1-[[(2S)-1-[[(1S)-1-[(2S,3R,5S,6R)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{S})-1-[(2~{S},3~{R},5~{S},6~{R})-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide

Formula

C45 H56 N6 O6

Formal charge

0

Molecular weight

776.963 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH](Cc5ccccc5)[C]6(C)O[CH](C)[CH](N[C]6(C)CO)C=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C6(C(NC(C(O6)C)C=O)(C)CO)C
Canonical SMILES CACTVS 3.385 CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5ccccc5)[C@]6(C)O[C@H](C)[C@H](N[C@]6(C)CO)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)[C@]6([C@@](N[C@@H]([C@H](O6)C)C=O)(C)CO)C

IUPAC InChI

InChI=1S/C45H56N6O6/c1-5-6-8-21-41(54)48-37(23-31-25-46-35-19-13-11-17-33(31)35)42(55)49-38(24-32-26-47-36-20-14-12-18-34(32)36)43(56)50-40(22-30-15-9-7-10-16-30)45(4)44(3,28-53)51-39(27-52)29(2)57-45/h7,9-20,25-27,29,37-40,46-47,51,53H,5-6,8,21-24,28H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)/t29-,37+,38+,39-,40+,44-,45+/m1/s1

IUPAC InChI key

CAPIPKYPZCWPIP-WTXFIQMLSA-N
X5C

wwPDB Information

Atom count

113 (57 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-31

Last modified at

2024-05-17

Status

Released

Obsoleted

Not Assigned