Chemical Components in the PDB

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Y38 : Summary

Code

Y38

One-letter code

X

Molecule name

N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
OpenEye OEToolkits 1.7.6 (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic acid

Formula

C26 H28 N2 O5 S

Formal charge

0

Molecular weight

480.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3
SMILES CACTVS 3.370 CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3
Canonical SMILES CACTVS 3.370 CC(C)[C@@H](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H](C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3

IUPAC InChI

InChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1

IUPAC InChI key

BKYHPXRQAHYJBN-XMMPIXPASA-N
Y38

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-25

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned