Chemical Components in the PDB

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YGH : Summary

Code

YGH

One-letter code

X

Molecule name

4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole
OpenEye OEToolkits 2.0.7 4-fluoranyl-5-methoxy-3-(2-pyrrolidin-1-ylethyl)-1~{H}-indole

Formula

C15 H19 F N2 O

Formal charge

0

Molecular weight

262.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc2[NH]cc(CCN3CCCC3)c2c1F
SMILES CACTVS 3.385 COc1ccc2[nH]cc(CCN3CCCC3)c2c1F
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1F)c(c[nH]2)CCN3CCCC3
Canonical SMILES CACTVS 3.385 COc1ccc2[nH]cc(CCN3CCCC3)c2c1F
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1F)c(c[nH]2)CCN3CCCC3

IUPAC InChI

InChI=1S/C15H19FN2O/c1-19-13-5-4-12-14(15(13)16)11(10-17-12)6-9-18-7-2-3-8-18/h4-5,10,17H,2-3,6-9H2,1H3

IUPAC InChI key

FJCRAYWNOXUYOO-UHFFFAOYSA-N
YGH

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-28

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned