Chemical Components in the PDB

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UZ9 : Summary

Code

UZ9

One-letter code

X

Molecule name

(2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXOHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL}AMINO)HEXANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N~6~-[(5beta,14beta,17alpha)-3,24-dioxocholan-24-yl]-L-lysine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

Formula

C30 H50 N2 O4

Formal charge

0

Molecular weight

502.729 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCCCNC(=O)CCC(C1CCC2C1(C)CCC4C2CCC3CC(=O)CCC34C)C
SMILES CACTVS 3.341 C[CH](CCC(=O)NCCCC[CH](N)C(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(CCC(=O)NCCCCC(C(=O)O)N)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
Canonical SMILES CACTVS 3.341 C[C@H](CCC(=O)NCCCC[C@H](N)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CCC(=O)NCCCC[C@@H](C(=O)O)N)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C

IUPAC InChI

InChI=1S/C30H50N2O4/c1-19(7-12-27(34)32-17-5-4-6-26(31)28(35)36)23-10-11-24-22-9-8-20-18-21(33)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-20,22-26H,4-18,31H2,1-3H3,(H,32,34)(H,35,36)/t19-,20-,22+,23-,24+,25+,26+,29+,30-/m1/s1

IUPAC InChI key

NZNFUUCLWNSFAF-HLKVRRRCSA-N
UZ9

wwPDB Information

Atom count

86 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned