Chemical Components in the PDB

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95R : Summary

Code

95R

One-letter code

X

Molecule name

(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
OpenEye OEToolkits 2.0.6 (4~{R})-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

Formula

C16 H17 N O3

Formal charge

0

Molecular weight

271.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O
SMILES CACTVS 3.385 COc1ccccc1[CH]2CC(=O)NC3=C2C(=O)CCC3
SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1C2CC(=O)NC3=C2C(=O)CCC3
Canonical SMILES CACTVS 3.385 COc1ccccc1[C@H]2CC(=O)NC3=C2C(=O)CCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1[C@H]2CC(=O)NC3=C2C(=O)CCC3

IUPAC InChI

InChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,19)/t11-/m1/s1

IUPAC InChI key

MDOFNEVXYMTSSJ-LLVKDONJSA-N
95R

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-22

Last modified at

2020-10-23

Status

Released

Obsoleted

Not Assigned