Chemical Components in the PDB

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KAM : Summary

Code

KAM

One-letter code

X

Molecule name

N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]

Systematic names

ProgramVersionName
ACDLabs 10.04 (8S)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid
OpenEye OEToolkits 1.5.0 (8S)-8-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-7-oxo-nonanoic acid

Formula

C17 H27 N2 O8 P

Formal charge

0

Molecular weight

418.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
SMILES CACTVS 3.341 C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)CCCCCC(=O)O)O
Canonical SMILES CACTVS 3.341 C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)CCCCCC(=O)O)O

IUPAC InChI

InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1

IUPAC InChI key

YXEXNGWPUWJMIT-NSHDSACASA-N
KAM

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-12-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned