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KPX : Summary

Code

KPX

One-letter code

X

Molecule name

Bilin 584 (single linked)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-(2-{(Z)-[3-(2-carboxyethyl)-5-{(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)prop-2-enoic acid
OpenEye OEToolkits 2.0.7 3-[(2~{Z})-2-[[5-[[(2~{R})-4-ethenyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-3-[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]-1~{H}-pyrrol-2-yl]methylidene]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-3-yl]propanoic acid

Formula

C33 H38 N4 O6

Formal charge

0

Molecular weight

586.678 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC1=C(C)C(/C=C2\NC(=O)C(C)C2CC)=N/C1=C\c1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1/C=C/C(=O)O
SMILES CACTVS 3.385 CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c3C=CC(O)=O)C(=C2C)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCC1C(C(=O)NC1=CC2=NC(=Cc3c(c(c([nH]3)CC4C(=C(C(=O)N4)C=C)C)C)C=CC(=O)O)C(=C2C)CCC(=O)O)C
Canonical SMILES CACTVS 3.385 CC[C@@H]/1[C@@H](C)C(=O)NC/1=C/C2=N\C(=C/c3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3/C=C/C(O)=O)C(=C2C)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H]\1[C@H](C(=O)N/C1=C\C2=N/C(=C\c3c(c(c([nH]3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)/C=C/C(=O)O)/C(=C2C)CCC(=O)O)C

IUPAC InChI

InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8-9,11,14-15,19-20,26,34H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,29-15-/t19-,20-,26-/m1/s1

IUPAC InChI key

DELSVXYVYXKOJW-GUEBWASOSA-N
KPX

wwPDB Information

Atom count

81 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-09

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned