Chemical Components in the PDB

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X93 : Summary

Code

X93

One-letter code

X

Molecule name

TRANDOLAPRILAT

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.7.6 (2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

Formula

C22 H30 N2 O5

Formal charge

0

Molecular weight

402.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3
SMILES CACTVS 3.385 C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCCC[CH]3C[CH]2C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1

IUPAC InChI key

AHYHTSYNOHNUSH-HXFGRODQSA-N

Has sub-components

 CLT , ALA , Q42
X93

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-14

Last modified at

2015-11-24

Status

Released

Obsoleted

Not Assigned