Chemical Components in the PDB

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C80 : Summary

Code

C80

One-letter code

X

Molecule name

(2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,4S,5R,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate
OpenEye OEToolkits 1.5.0 [(2S,4S,7R)-4-amino-8-butylamino-5-hydroxy-2,7-dimethyl-8-oxo-octyl] 1-(phenylmethyl)indole-3-carboxylate

Formula

C30 H41 N3 O4

Formal charge

0

Molecular weight

507.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCCC)C(C)CC(O)C(N)CC(C)COC(=O)c2c1ccccc1n(c2)Cc3ccccc3
SMILES CACTVS 3.341 CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13
SMILES OpenEye OEToolkits 1.5.0 CCCCNC(=O)C(C)CC(C(CC(C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O
Canonical SMILES CACTVS 3.341 CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCNC(=O)[C@H](C)CC([C@H](C[C@H](C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O

IUPAC InChI

InChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28+/m0/s1

IUPAC InChI key

XZLFXZZCYRJLTI-PGVSFRRCSA-N
C80

wwPDB Information

Atom count

78 (37 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