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.

T5B : Summary

Code

T5B

One-letter code

X

Molecule name

2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione

Systematic names

Not Assigned

Formula

C43 H55 N O11

Formal charge

0

Molecular weight

761.897 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC)c(OC[CH](O)[CH](O)COc6cccc2c6)c5)cc1OC
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)CCC2c3cccc(c3)OCC(C(COc4cc(cc(c4OC)OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6)O)O
Canonical SMILES CACTVS 3.385 COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OC)c(OC[C@@H](O)[C@H](O)COc6cccc2c6)c5)cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC[C@H]([C@@H](COc4cc(cc(c4OC)OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)O)O

IUPAC InChI

InChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-39-24-30(23-38(51-3)41(39)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34+,35+,40-/m0/s1

IUPAC InChI key

KMMZNLFAOHLXKG-NXKLTUDVSA-N
T5B

wwPDB Information

Atom count

110 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-15

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned