Chemical Components in the PDB

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A1AGH : Summary

Code

A1AGH

One-letter code

X

Molecule name

(1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-4-methyl-2-[[(2~{S})-5-oxidanylidene-1-(2-phenylethyl)pyrrolidin-2-yl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C27 H40 N4 O9 S

Formal charge

0

Molecular weight

596.693 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CCc1ccccc1)C(O)S(=O)(=O)O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=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)OCC2CCC(=O)N2CCc3ccccc3
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=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(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2CCc3ccccc3

IUPAC InChI

InChI=1S/C27H40N4O9S/c1-17(2)14-21(25(34)29-22(26(35)41(37,38)39)15-19-10-12-28-24(19)33)30-27(36)40-16-20-8-9-23(32)31(20)13-11-18-6-4-3-5-7-18/h3-7,17,19-22,26,35H,8-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t19-,20-,21-,22-,26+/m0/s1

IUPAC InChI key

FDODUQVFBIGMCE-LEUUJVKFSA-N
A1AGH

wwPDB Information

Atom count

81 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-29

Last modified at

2024-07-05

Status

Released

Obsoleted

Not Assigned