Chemical Components in the PDB

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J3M : Summary

Code

J3M

One-letter code

X

Molecule name

(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
OpenEye OEToolkits 2.0.6 (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-phenyl-isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Formula

C30 H29 N O4

Formal charge

0

Molecular weight

467.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O
SMILES CACTVS 3.385 CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O

IUPAC InChI

InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1

IUPAC InChI key

GRBTZWPTEUUFTN-NDEPHWFRSA-N
J3M

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-06

Last modified at

2019-03-01

Status

Released

Obsoleted

Not Assigned