Chemical Components in the PDB

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RCP : Summary

Code

RCP

One-letter code

X

Molecule name

(3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIPERIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine
OpenEye OEToolkits 1.5.0 [(1S,3R)-1-(1-anthracen-9-ylcarbonylpiperidin-4-yl)piperidin-3-yl]-morpholin-4-yl-methanone

Formula

C30 H35 N3 O3

Formal charge

0

Molecular weight

485.617 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCOCC1)C6CCCN(C5CCN(C(=O)c4c2ccccc2cc3ccccc34)CC5)C6
SMILES CACTVS 3.341 O=C([CH]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)N5CCCC(C5)C(=O)N6CCOCC6
Canonical SMILES CACTVS 3.341 O=C([C@@H]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)[N@]5CCC[C@H](C5)C(=O)N6CCOCC6

IUPAC InChI

InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1

IUPAC InChI key

LDQKDRLEMKIYMC-XMMPIXPASA-N
RCP

wwPDB Information

Atom count

71 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned