Chemical Components in the PDB

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A7Y : Summary

Code

A7Y

One-letter code

X

Molecule name

N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(3~{R})-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-~{N}-methyl-quinoline-4-carboxamide

Formula

C29 H28 Cl N3 O2

Formal charge

0

Molecular weight

486.005 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc(ccc3)OC)c4)=O)cc5)Cl
SMILES CACTVS 3.385 COc1cccc(c1)c2cc(C(=O)N(C)[CH]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2
SMILES OpenEye OEToolkits 2.0.6 CN(C1CCN(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)OC
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2cc(C(=O)N(C)[C@@H]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2
Canonical SMILES OpenEye OEToolkits 2.0.6 CN([C@@H]1CCN(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)OC

IUPAC InChI

InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1

IUPAC InChI key

UPCGOPZWVBKZPL-HSZRJFAPSA-N
A7Y

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-10

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned