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A1D5D : Summary

Code

A1D5D

One-letter code

X

Molecule name

(2~{S})-~{N}-[(4~{S})-6-azanyl-2,2,4-trimethyl-hexyl]-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[(4~{S})-6-azanyl-2,2,4-trimethyl-hexyl]-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide

Formula

C38 H49 N5 O2

Formal charge

0

Molecular weight

607.828 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CCN)CC(C)(C)CNC(=O)[CH](Cc1cccc2ccccc12)NC(=O)N(CCc3ccccc3)CCc4ccccn4
SMILES OpenEye OEToolkits 2.0.7 CC(CCN)CC(C)(C)CNC(=O)C(Cc1cccc2c1cccc2)NC(=O)N(CCc3ccccc3)CCc4ccccn4
Canonical SMILES CACTVS 3.385 C[C@H](CCN)CC(C)(C)CNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N(CCc3ccccc3)CCc4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CCN)CC(C)(C)CNC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)N(CCc3ccccc3)CCc4ccccn4

IUPAC InChI

InChI=1S/C38H49N5O2/c1-29(19-22-39)27-38(2,3)28-41-36(44)35(26-32-16-11-15-31-14-7-8-18-34(31)32)42-37(45)43(24-20-30-12-5-4-6-13-30)25-21-33-17-9-10-23-40-33/h4-18,23,29,35H,19-22,24-28,39H2,1-3H3,(H,41,44)(H,42,45)/t29-,35+/m1/s1

IUPAC InChI key

MZKKCMXXGCRPGX-UYHPJTEGSA-N
A1D5D

wwPDB Information

Atom count

94 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-03

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned