Chemical Components in the PDB

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R32 : Summary

Code

R32

One-letter code

X

Molecule name

(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide (non-preferred name)
OpenEye OEToolkits 1.7.6 (2S,4S,5S)-5-azanyl-N-(3-azanyl-2,2-dimethyl-3-oxidanylidene-propyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-4-oxidanyl-2-propan-2-yl-hexanamide

Formula

C26 H42 Cl N5 O4

Formal charge

0

Molecular weight

524.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN1C(CN(C(=O)C1)c2ccccc2Cl)(C)C
SMILES CACTVS 3.370 CC(C)[CH](C[CH](O)[CH](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)C(CC(C(CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)N
Canonical SMILES CACTVS 3.370 CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)N

IUPAC InChI

InChI=1S/C26H42ClN5O4/c1-16(2)17(23(35)30-14-25(3,4)24(29)36)11-21(33)19(28)12-31-13-22(34)32(15-26(31,5)6)20-10-8-7-9-18(20)27/h7-10,16-17,19,21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35)/t17-,19-,21-/m0/s1

IUPAC InChI key

RBIIKVXVYVANCQ-CUWPLCDZSA-N
R32

wwPDB Information

Atom count

78 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-30

Last modified at

2012-07-20

Status

Released

Obsoleted

Not Assigned