Chemical Components in the PDB

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UV2 : Summary

Code

UV2

One-letter code

X

Molecule name

(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-(2-phenylsulfanylethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C22 H33 N3 O8 S2

Formal charge

0

Molecular weight

531.643 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OCCSc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCCSc2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OCCSc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCCSc2ccccc2

IUPAC InChI

InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21+/m0/s1

IUPAC InChI key

AUIXPEVQDXBTHO-QUJKESNLSA-N
UV2

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-26

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned