Chemical Components in the PDB

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RSY : Summary

Code

RSY

One-letter code

X

Molecule name

N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
OpenEye OEToolkits 1.7.2 N-[(2R)-1-[[(2S,3S)-5-[[(2R)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-chloranyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-5-oxidanylidene-1-phenyl-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]pyridine-2-carboxamide

Formula

C31 H43 Cl N6 O6

Formal charge

0

Molecular weight

631.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CCl)C(C)C)c2ncccc2
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](CCl)NC(=O)C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccccn2)C(C)C)C(N)=O
SMILES OpenEye OEToolkits 1.7.2 CC(C)CC(C(=O)N)NC(=O)C(CCl)NC(=O)CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)c2ccccn2)O
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c2ccccn2)C(C)C)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCl)NC(=O)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)c2ccccn2)O

IUPAC InChI

InChI=1S/C31H43ClN6O6/c1-18(2)14-23(28(33)41)37-30(43)24(17-32)35-26(40)16-25(39)22(15-20-10-6-5-7-11-20)36-31(44)27(19(3)4)38-29(42)21-12-8-9-13-34-21/h5-13,18-19,22-25,27,39H,14-17H2,1-4H3,(H2,33,41)(H,35,40)(H,36,44)(H,37,43)(H,38,42)/t22-,23-,24-,25-,27+/m0/s1

IUPAC InChI key

AWQGEUFVOMSATO-HOMAGXEVSA-N

Has sub-components

6PC , DVA , PSA , C22 , LEU , NH2
RSY

wwPDB Information

Atom count

87 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-25

Last modified at

2012-03-30

Status

Released

Obsoleted

Not Assigned