Chemical Components in the PDB

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1UN : Summary

Code

1UN

One-letter code

X

Molecule name

2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE

Synonyms

NELFINAVIR MESYLATE AG1343

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide
OpenEye OEToolkits 1.5.0 (2S,3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Formula

C32 H45 N3 O4 S

Formal charge

0

Molecular weight

567.782 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cccc(O)c1C)NC(CSc2ccccc2)C(O)CN4C(C(=O)NC(C)(C)C)CC3CCCCC3C4
SMILES CACTVS 3.341 Cc1c(O)cccc1C(=O)N[CH](CSc2ccccc2)[CH](O)CN3C[CH]4CCCC[CH]4C[CH]3C(=O)NC(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cccc1O)C(=O)NC(CSc2ccccc2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O
Canonical SMILES CACTVS 3.341 Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O

IUPAC InChI

InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

IUPAC InChI key

QAGYKUNXZHXKMR-HKWSIXNMSA-N
1UN

wwPDB Information

Atom count

85 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned