Chemical Components in the PDB

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IYM : Summary

Code

IYM

One-letter code

X

Molecule name

[(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{S})-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-morpholin-4-yl-methanone

Formula

C28 H35 N3 O5

Formal charge

0

Molecular weight

493.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.7 CCOc1cc2c(cc1OC)CCN(C2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5
Canonical SMILES CACTVS 3.385 CCOc1cc2[C@H](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1cc2c(cc1OC)CCN([C@H]2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5

IUPAC InChI

InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1

IUPAC InChI key

LDKWYCXARVLWDX-VWLOTQADSA-N
IYM

wwPDB Information

Atom count

71 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-03

Last modified at

2023-02-24

Status

Released

Obsoleted

Not Assigned