Chemical Components in the PDB

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F2E : Summary

Code

F2E

One-letter code

X

Molecule name

1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea

Formula

C24 H32 Br N5 O4

Formal charge

0

Molecular weight

534.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](OCCCO)[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br
SMILES OpenEye OEToolkits 2.0.6 CC(C(C(=O)N1CCCN1c2ccccc2Br)NC(=O)NCc3ccc(cc3)N)OCCCO
Canonical SMILES CACTVS 3.385 C[C@@H](OCCCO)[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]([C@@H](C(=O)N1CCCN1c2ccccc2Br)NC(=O)NCc3ccc(cc3)N)OCCCO

IUPAC InChI

InChI=1S/C24H32BrN5O4/c1-17(34-15-5-14-31)22(28-24(33)27-16-18-8-10-19(26)11-9-18)23(32)30-13-4-12-29(30)21-7-3-2-6-20(21)25/h2-3,6-11,17,22,31H,4-5,12-16,26H2,1H3,(H2,27,28,33)/t17-,22+/m1/s1

IUPAC InChI key

LJKCBQRVXGGZLY-VGSWGCGISA-N
F2E

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-17

Last modified at

2019-05-24

Status

Released

Obsoleted

Not Assigned