Chemical Components in the PDB

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4UT : Summary

Code

4UT

One-letter code

X

Molecule name

4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide
OpenEye OEToolkits 1.9.2 4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide

Formula

C27 H29 N5 O2

Formal charge

0

Molecular weight

455.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(ccc(N1CCN(CC)CC1)cc2)C(=O)Nc3nnc5c3ccc(c4cccc(c4)OC)c5
SMILES CACTVS 3.385 CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3[nH]nc4cc(ccc34)c5cccc(OC)c5
SMILES OpenEye OEToolkits 1.9.2 CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4ccc(cc4n[nH]3)c5cccc(c5)OC
Canonical SMILES CACTVS 3.385 CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3[nH]nc4cc(ccc34)c5cccc(OC)c5
Canonical SMILES OpenEye OEToolkits 1.9.2 CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4ccc(cc4n[nH]3)c5cccc(c5)OC

IUPAC InChI

InChI=1S/C27H29N5O2/c1-3-31-13-15-32(16-14-31)22-10-7-19(8-11-22)27(33)28-26-24-12-9-21(18-25(24)29-30-26)20-5-4-6-23(17-20)34-2/h4-12,17-18H,3,13-16H2,1-2H3,(H2,28,29,30,33)

IUPAC InChI key

LDEZCHXBGZHBFD-UHFFFAOYSA-N
4UT

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-02

Last modified at

2015-06-12

Status

Released

Obsoleted

Not Assigned