Chemical Components in the PDB

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9S3 : Summary

Code

9S3

One-letter code

X

Molecule name

1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
OpenEye OEToolkits 1.7.6 1-[(2S,4R)-2-methyl-4-phenylazanyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

Formula

C30 H35 N3 O

Formal charge

0

Molecular weight

453.618 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3c1ccc(cc1C(Nc2ccccc2)CC3C)c4ccc(cc4)CN5CCCCC5)C
SMILES CACTVS 3.385 C[CH]1C[CH](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4
SMILES OpenEye OEToolkits 1.7.6 CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5
Canonical SMILES CACTVS 3.385 C[C@H]1C[C@@H](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5

IUPAC InChI

InChI=1S/C30H35N3O/c1-22-19-29(31-27-9-5-3-6-10-27)28-20-26(15-16-30(28)33(22)23(2)34)25-13-11-24(12-14-25)21-32-17-7-4-8-18-32/h3,5-6,9-16,20,22,29,31H,4,7-8,17-19,21H2,1-2H3/t22-,29+/m0/s1

IUPAC InChI key

HHLPOWRWLBEWKR-PZGXJGMVSA-N
9S3

wwPDB Information

Atom count

69 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-31

Last modified at

2014-10-03

Status

Released

Obsoleted

Not Assigned