Chemical Components in the PDB

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38X : Summary

Code

38X

One-letter code

X

Molecule name

N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
OpenEye OEToolkits 1.7.6 N-[(2R)-1-[[(2S)-1-[[(2S,4R)-1-cyclohexyl-4-methyl-5-oxidanyl-3-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-1H-indene-2-carboxamide

Formula

C37 H46 N4 O5

Formal charge

0

Molecular weight

626.785 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5
SMILES CACTVS 3.385 C[CH](CO)C(=O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C4=C(C)c5ccccc5C4
SMILES OpenEye OEToolkits 1.7.6 CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(CC5CCCCC5)C(=O)C(C)CO
Canonical SMILES CACTVS 3.385 C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(Cc2c1cccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](CC5CCCCC5)C(=O)[C@H](C)CO

IUPAC InChI

InChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1

IUPAC InChI key

WFCYBAJFPAJLJW-BVZMXYCPSA-N

Has sub-components

 38U , 0B2
38X

wwPDB Information

Atom count

92 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-09

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned