Chemical Components in the PDB

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5BF : Summary

Code

5BF

One-letter code

X

Molecule name

(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide

Formula

C36 H37 N3 O6

Formal charge

0

Molecular weight

607.695 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc(OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5
SMILES CACTVS 3.385 O=C[CH](Cc1ccccc1)NC(=O)[CH]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C=O)NC(=O)C2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2
Canonical SMILES CACTVS 3.385 O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](C=O)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2

IUPAC InChI

InChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)/t28-,33-/m0/s1

IUPAC InChI key

AGFHTNIIYCVXSL-UVMMSNCQSA-N
5BF

wwPDB Information

Atom count

82 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-15

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned