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538 : Summary

Code

538

One-letter code

X

Molecule name

4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-[4-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

Formula

C34 H32 N2 O3

Formal charge

0

Molecular weight

516.629 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
SMILES OpenEye OEToolkits 1.7.0 CCC(c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C
Canonical SMILES CACTVS 3.352 CC[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.0 CC[C@@H](c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C

IUPAC InChI

InChI=1S/C34H32N2O3/c1-4-31(26-10-6-5-7-11-26)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-24-14-16-25(17-15-24)28-12-8-9-13-29(28)34(38)39/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t31-/m0/s1

IUPAC InChI key

GAGNYMUXGIUCTR-HKBQPEDESA-N
538

wwPDB Information

Atom count

71 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned