Chemical Components in the PDB

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C39 : Summary

Code

C39

One-letter code

X

Molecule name

N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
OpenEye OEToolkits 1.5.0 N-[(2S,4S,5S,7R)-4-amino-8-butylamino-5-hydroxy-7-methyl-8-oxo-2-propan-2-yl-octyl]-2-(3-methoxypropoxy)benzamide

Formula

C27 H47 N3 O5

Formal charge

0

Molecular weight

493.679 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)CNC(=O)c1ccccc1OCCCOC
SMILES CACTVS 3.341 CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](CNC(=O)c1ccccc1OCCCOC)C(C)C
SMILES OpenEye OEToolkits 1.5.0 CCCCNC(=O)C(C)CC(C(CC(CNC(=O)c1ccccc1OCCCOC)C(C)C)N)O
Canonical SMILES CACTVS 3.341 CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C)N)O

IUPAC InChI

InChI=1S/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/t20-,21-,23+,24+/m1/s1

IUPAC InChI key

JYPXLSXKONMTFW-HTDNTCHWSA-N
C39

wwPDB Information

Atom count

82 (35 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