Chemical Components in the PDB

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YQK : Summary

Code

YQK

One-letter code

X

Molecule name

(2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]propanoic acid
OpenEye OEToolkits 2.0.7 (2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic acid

Formula

C19 H20 N3 O9 P

Formal charge

0

Molecular weight

465.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC/1=CNC(C)=C(O)C\1=C\N=C(/CC1(O)c2ccccc2NC1=O)C(=O)O
SMILES CACTVS 3.385 CC1=C(O)C(=CN=C(C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=CN=C(CC2(c3ccccc3NC2=O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CC1=C(O)C(=C\N=C(C[C@@]2(O)C(=O)Nc3ccccc23)C(O)=O)/C(=CN1)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=C(/C(=C\N=C(/C[C@@]2(c3ccccc3NC2=O)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,20,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b12-8-,21-15+/t19-/m0/s1

IUPAC InChI key

MNDDBLQWOZGYHE-LDSSDFKRSA-N
YQK

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-12-11

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned