Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IRL : Summary

Code

IRL

One-letter code

X

Molecule name

(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.6 (2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Formula

C36 H35 N3 O4

Formal charge

0

Molecular weight

573.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(cc(c1)C)C)N(C)C(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)Cc5ccc(c4ccccc4)cc5
SMILES CACTVS 3.385 CN([CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1)C(=O)N(C)C(Cc2ccc(cc2)c3ccccc3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C
Canonical SMILES CACTVS 3.385 CN([C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1)C(=O)N(C)[C@@H](Cc2ccc(cc2)c3ccccc3)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)O)C

IUPAC InChI

InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m1/s1

IUPAC InChI key

UZDORQWMYRRLQV-SAIUNTKASA-N
IRL

wwPDB Information

Atom count

78 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-23

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned