Chemical Components in the PDB

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S2K : Summary

Code

S2K

One-letter code

X

Molecule name

(2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid

Formula

C12 H21 N3 O7

Formal charge

0

Molecular weight

319.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCC[CH](NC(=O)CC[CH](N)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CC(C(=O)O)N)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8-/m0/s1

IUPAC InChI key

QIFGMZZTJRULMA-RNJXMRFFSA-N
S2K

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-06

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned