Chemical Components in the PDB

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YDP : Summary

Code

YDP

One-letter code

X

Molecule name

(3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine

Systematic names

ProgramVersionName
ACDLabs 10.04 4,4'-{(3S,4S)-pyrrolidine-3,4-diylbis[(3-methylbut-2-en-1-yl)sulfamoyl]}dibenzamide
OpenEye OEToolkits 1.5.0 4-[[(3S,4S)-4-[(4-aminocarbonylphenyl)sulfonyl-(3-methylbut-2-enyl)amino]pyrrolidin-3-yl]-(3-methylbut-2-enyl)sulfamoyl]benzamide

Formula

C28 H37 N5 O6 S2

Formal charge

0

Molecular weight

603.753 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N(C2C(N(C\C=C(/C)C)S(=O)(=O)c1ccc(C(=O)N)cc1)CNC2)C\C=C(/C)C)c3ccc(C(=O)N)cc3
SMILES CACTVS 3.341 CC(C)=CCN([CH]1CNC[CH]1N(CC=C(C)C)[S](=O)(=O)c2ccc(cc2)C(N)=O)[S](=O)(=O)c3ccc(cc3)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=CCN(C1CNCC1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c3ccc(cc3)C(=O)N)C
Canonical SMILES CACTVS 3.341 CC(C)=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)[S](=O)(=O)c2ccc(cc2)C(N)=O)[S](=O)(=O)c3ccc(cc3)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c3ccc(cc3)C(=O)N)C

IUPAC InChI

InChI=1S/C28H37N5O6S2/c1-19(2)13-15-32(40(36,37)23-9-5-21(6-10-23)27(29)34)25-17-31-18-26(25)33(16-14-20(3)4)41(38,39)24-11-7-22(8-12-24)28(30)35/h5-14,25-26,31H,15-18H2,1-4H3,(H2,29,34)(H2,30,35)/t25-,26-/m0/s1

IUPAC InChI key

SNNQNFFJBMXSFD-UIOOFZCWSA-N
YDP

wwPDB Information

Atom count

78 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned