Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

C41 : Summary

Code

C41

One-letter code

X

Molecule name

ALISKIREN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide
OpenEye OEToolkits 1.5.0 (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxo-propyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-nonanamide

Formula

C30 H53 N3 O6

Formal charge

0

Molecular weight

551.758 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1
SMILES CACTVS 3.341 COCCCOc1cc(C[CH](C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(Cc1ccc(c(c1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N
Canonical SMILES CACTVS 3.341 COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N

IUPAC InChI

InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1

IUPAC InChI key

UXOWGYHJODZGMF-QORCZRPOSA-N
C41

wwPDB Information

Atom count

92 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned