Chemical Components in the PDB

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XDR : Summary

Code

XDR

One-letter code

X

Molecule name

hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate

Synonyms

KT5720

Systematic names

ProgramVersionName
ACDLabs 10.04 hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate

Formula

C32 H29 N3 O5

Formal charge

0

Molecular weight

535.59 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5N=Cc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OCCCCCC)C
SMILES CACTVS 3.341 CCCCCCOC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35
SMILES OpenEye OEToolkits 1.5.0 CCCCCCOC(=O)C1(CC2n3c4ccccc4c5c3c6c(c7ccccc7n6C1(O2)C)c8c5C(=O)N=C8)O
Canonical SMILES CACTVS 3.341 CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCOC(=O)[C@]1(C[C@@H]2n3c4ccccc4c5c3c6c(c7ccccc7n6[C@]1(O2)C)c8c5C(=O)N=C8)O

IUPAC InChI

InChI=1S/C32H29N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,17,23,38H,3-5,10,15-16H2,1-2H3/t23-,31+,32+/m1/s1

IUPAC InChI key

ZDVKBGNYCWCWDZ-MWOZDUBJSA-N
XDR

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned