Chemical Components in the PDB

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CXG : Summary

Code

CXG

One-letter code

X

Molecule name

METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate

Formula

C40 H55 N5 O6

Formal charge

0

Molecular weight

701.895 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CNC(=O)[CH](NC(=O)[C](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)C(C(=O)NC)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O
Canonical SMILES CACTVS 3.352 CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)[C@@H](C(=O)NC)NC(=O)[C@@](CCC[N@](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O

IUPAC InChI

InChI=1S/C40H55N5O6/c1-38(2,3)32(34(46)41-7)42-36(48)40(50,26-28-16-11-9-12-17-28)24-15-25-45(44-35(47)33(39(4,5)6)43-37(49)51-8)27-29-20-22-31(23-21-29)30-18-13-10-14-19-30/h9-14,16-23,32-33,50H,15,24-27H2,1-8H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/t32-,33-,40-/m1/s1

IUPAC InChI key

TXYBNSUGKNIMSP-UBNGCCFSSA-N
CXG

wwPDB Information

Atom count

106 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-17

Last modified at

2011-12-02

Status

Released

Obsoleted

Not Assigned