Chemical Components in the PDB

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J3E : Summary

Code

J3E

One-letter code

X

Molecule name

7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid

Formula

C27 H25 N3 O3

Formal charge

0

Molecular weight

439.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n[nH]1)C)c2cccc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n[nH]1)C)c2cccc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O

IUPAC InChI

InChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32)

IUPAC InChI key

MXUJPYKOCHOAAY-UHFFFAOYSA-N
J3E

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-17

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned