Chemical Components in the PDB

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KCE : Summary

Code

KCE

One-letter code

X

Molecule name

[(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane

Formula

C23 H30 N6 O2

Formal charge

0

Molecular weight

422.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Cc1ccc(cc1)C(C)(C)C)[CH](NN)c2nnnn2Cc3ccc4OCOc4c3
SMILES OpenEye OEToolkits 2.0.7 CC(Cc1ccc(cc1)C(C)(C)C)C(c2nnnn2Cc3ccc4c(c3)OCO4)NN
Canonical SMILES CACTVS 3.385 C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@H](NN)c2nnnn2Cc3ccc4OCOc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@@H](c2nnnn2Cc3ccc4c(c3)OCO4)NN

IUPAC InChI

InChI=1S/C23H30N6O2/c1-15(11-16-5-8-18(9-6-16)23(2,3)4)21(25-24)22-26-27-28-29(22)13-17-7-10-19-20(12-17)31-14-30-19/h5-10,12,15,21,25H,11,13-14,24H2,1-4H3/t15-,21+/m1/s1

IUPAC InChI key

BBOIZOIQFPNBML-VFNWGFHPSA-N
KCE

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-13

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned