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A1ADP : Summary

Code

A1ADP

One-letter code

X

Molecule name

(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid
OpenEye OEToolkits 2.0.7 (2~{R},4~{R})-2-[(1~{R})-1-[[(2~{R})-2-[[4-ethyl-2,3-bis(oxidanylidene)piperazin-1-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid

Formula

C23 H27 N5 O8 S

Formal charge

0

Molecular weight

533.554 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)C1NC(SCC1=C)C(C=O)NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1
SMILES CACTVS 3.385 CCN1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2N[CH](C(O)=O)C(=C)CS2)c3ccc(O)cc3)C(=O)C1=O
SMILES OpenEye OEToolkits 2.0.7 CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C(=O)NC(C=O)C3NC(C(=C)CS3)C(=O)O
Canonical SMILES CACTVS 3.385 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(=C)CS2)c3ccc(O)cc3)C(=O)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(=C)CS3)C(=O)O

IUPAC InChI

InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,15-17,19,25,30H,2-3,8-9,11H2,1H3,(H,24,31)(H,26,36)(H,34,35)/t15-,16-,17-,19-/m1/s1

IUPAC InChI key

ZGACUYALUWENPI-YWTNHNAXSA-N
A1ADP

wwPDB Information

Atom count

64 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-24

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned