Chemical Components in the PDB

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RND : Summary

Code

RND

One-letter code

X

Molecule name

N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-(1H-indol-3-yl)-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]propanamide

Formula

C25 H29 N5 O

Formal charge

0

Molecular weight

415.531 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC3CCN(Cc1cnc2ccccc12)CC3)C(N)Cc5c4ccccc4nc5
SMILES CACTVS 3.385 N[CH](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cccc5)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cccc5)N

IUPAC InChI

InChI=1S/C25H29N5O/c26-22(13-17-14-27-23-7-3-1-5-20(17)23)25(31)29-19-9-11-30(12-10-19)16-18-15-28-24-8-4-2-6-21(18)24/h1-8,14-15,19,22,27-28H,9-13,16,26H2,(H,29,31)/t22-/m0/s1

IUPAC InChI key

YLGBZXMOCLUOKZ-QFIPXVFZSA-N
RND

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-25

Last modified at

2014-03-07

Status

Released

Obsoleted

Not Assigned