Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

41Y : Summary

Code

41Y

One-letter code

X

Molecule name

2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol
OpenEye OEToolkits 2.0.7 2-fluoranyl-4-[(1~{R})-6-methoxy-1-methyl-2-[(1~{S})-1-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-5-yl]-6-(2-methylpropylamino)phenol

Formula

C32 H41 F N2 O2

Formal charge

0

Molecular weight

504.679 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)c1ccc(cc1)C(C)N1CCc2c(ccc(OC)c2c2cc(F)c(O)c(NCC(C)C)c2)C1C
SMILES CACTVS 3.385 COc1ccc2[CH](C)N(CCc2c1c3cc(F)c(O)c(NCC(C)C)c3)[CH](C)c4ccc(cc4)C(C)C
SMILES OpenEye OEToolkits 2.0.7 CC1c2ccc(c(c2CCN1C(C)c3ccc(cc3)C(C)C)c4cc(c(c(c4)F)O)NCC(C)C)OC
Canonical SMILES CACTVS 3.385 COc1ccc2[C@@H](C)N(CCc2c1c3cc(F)c(O)c(NCC(C)C)c3)[C@@H](C)c4ccc(cc4)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1c2ccc(c(c2CCN1[C@@H](C)c3ccc(cc3)C(C)C)c4cc(c(c(c4)F)O)NCC(C)C)OC

IUPAC InChI

InChI=1S/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/t21-,22+/m0/s1

IUPAC InChI key

XXBAYVUJUAKTFU-FCHUYYIVSA-N
41Y

wwPDB Information

Atom count

78 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-07

Last modified at

2022-04-08

Status

Released

Obsoleted

Not Assigned