Chemical Components in the PDB

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92A : Summary

Code

92A

One-letter code

X

Molecule name

N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{R})-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxidanylidene-propan-2-yl]-4-methyl-pentanamide

Formula

C30 H40 Cl N3 O3

Formal charge

0

Molecular weight

526.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(=O)NC(C(=O)N1CCC(CC1)C)Cc3ccc(NC(CCc2ccc(Cl)cc2)=O)cc3)C(C)C
SMILES CACTVS 3.385 CC(C)CCC(=O)N[CH](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3
SMILES OpenEye OEToolkits 2.0.6 CC1CCN(CC1)C(=O)C(Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C
Canonical SMILES CACTVS 3.385 CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1CCN(CC1)C(=O)[C@@H](Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C

IUPAC InChI

InChI=1S/C30H40ClN3O3/c1-21(2)4-14-29(36)33-27(30(37)34-18-16-22(3)17-19-34)20-24-7-12-26(13-8-24)32-28(35)15-9-23-5-10-25(31)11-6-23/h5-8,10-13,21-22,27H,4,9,14-20H2,1-3H3,(H,32,35)(H,33,36)/t27-/m1/s1

IUPAC InChI key

LEQKKFVJROREDY-HHHXNRCGSA-N
92A

wwPDB Information

Atom count

77 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-29

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned