Chemical Components in the PDB

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KS8 : Summary

Code

KS8

One-letter code

X

Molecule name

fosinoprilat

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},4~{S})-4-cyclohexyl-1-[2-[oxidanyl(4-phenylbutyl)phosphoryl]ethanoyl]pyrrolidine-2-carboxylic acid

Formula

C23 H34 N O5 P

Formal charge

0

Molecular weight

435.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH]1C[CH](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCCCP(=O)(CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1C[C@H](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCCCP(=O)(CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3)O

IUPAC InChI

InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1

IUPAC InChI key

WOIWWYDXDVSWAZ-RTWAWAEBSA-N
KS8

wwPDB Information

Atom count

64 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-19

Last modified at

2019-11-08

Status

Released

Obsoleted

Not Assigned