Chemical Components in the PDB

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B37 : Summary

Code

B37

One-letter code

X

Molecule name

4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline

Synonyms

[4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-phenyl-quinolin-4-yl)-methanon

Systematic names

ProgramVersionName
ACDLabs 10.04 4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline
OpenEye OEToolkits 1.5.0 [4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]-(2-phenylquinolin-4-yl)methanone

Formula

C32 H29 N3 O

Formal charge

0

Molecular weight

471.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2c3ccccc3nc(c1ccccc1)c2)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6
SMILES CACTVS 3.341 Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4cc(nc5c4cccc5)c6ccccc6
Canonical SMILES CACTVS 3.341 Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4cc(nc5c4cccc5)c6ccccc6

IUPAC InChI

InChI=1S/C32H29N3O/c1-22-11-13-26-20-24(12-14-29(26)33-22)19-23-15-17-35(18-16-23)32(36)28-21-31(25-7-3-2-4-8-25)34-30-10-6-5-9-27(28)30/h2-14,20-21,23H,15-19H2,1H3

IUPAC InChI key

OZINPIJMBCNUEN-UHFFFAOYSA-N
B37

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned