Chemical Components in the PDB

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K7K : Summary

Code

K7K

One-letter code

S

Molecule name

2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanoic acid

Formula

C19 H26 N3 O6 P

Formal charge

0

Molecular weight

423.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC[P](=O)(OC[CH](N)C(O)=O)Oc1cccnc1c2ncccc2O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCP(=O)(OCC(C(=O)O)N)Oc1cccnc1c2c(cccn2)O
Canonical SMILES CACTVS 3.385 CCCCCC[P@](=O)(OC[C@H](N)C(O)=O)Oc1cccnc1c2ncccc2O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCC[P@](=O)(OC[C@@H](C(=O)O)N)Oc1cccnc1c2c(cccn2)O

IUPAC InChI

InChI=1S/C19H26N3O6P/c1-2-3-4-5-12-29(26,27-13-14(20)19(24)25)28-16-9-7-11-22-18(16)17-15(23)8-6-10-21-17/h6-11,14,23H,2-5,12-13,20H2,1H3,(H,24,25)/t14-,29-/m0/s1

IUPAC InChI key

XBHSCEFLQPYSRV-MMEWPQADSA-N
K7K

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

2019-05-01

Last modified at

2021-06-22

Status

Released

Obsoleted

Not Assigned