Chemical Components in the PDB

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CR3 : Summary

Code

CR3

One-letter code

X

Molecule name

2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate
OpenEye OEToolkits 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-6-cyclopentyloxy-phenolate

Formula

C20 H21 N3 O2

Formal charge

0

Molecular weight

335.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]c4c(OC1CCCC1)cccc4c3cc2cc(ccc2n3)\C(=[NH2+])N
SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3[O-]
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3[O-]
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N

IUPAC InChI

InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)

IUPAC InChI key

CFSQPEBVGUSQII-UHFFFAOYSA-N
CR3

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned