Chemical Components in the PDB

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G64 : Summary

Code

G64

One-letter code

X

Molecule name

N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide
OpenEye OEToolkits 1.9.2 N1-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N3-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,5-dimethyl-benzene-1,3-dicarboxamide

Formula

C37 H46 N4 O7 S

Formal charge

0

Molecular weight

690.849 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(ccc(S(=O)(N(CC(O)C(NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc2nc(oc2C)C)Cc3ccccc3)CC(C)C)=O)cc4)OC
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc(c1)C(=O)N(C)Cc2c(oc(n2)C)C)C(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(C)cc(c3)C(=O)N(C)Cc4nc(C)oc4C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc(c1)C(=O)N(C)Cc2c(oc(n2)C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O

IUPAC InChI

InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1

IUPAC InChI key

VYTQZAGDUBREEP-QWOOXDRHSA-N
G64

wwPDB Information

Atom count

95 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-28

Last modified at

2015-07-10

Status

Released

Obsoleted

Not Assigned