Chemical Components in the PDB

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9B0 : Summary

Code

9B0

One-letter code

X

Molecule name

[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

Formula

C40 H66 N2 O9

Formal charge

0

Molecular weight

718.96 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](O)[CH](C)[CH]1O[CH]1C[C](C)(O)C=CC=C(C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH](OC(=O)N3CCN(CC3)C4CCCCCC4)C=C[CH]2C
SMILES OpenEye OEToolkits 2.0.6 CCC(C(C)C1C(O1)CC(C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)N3CCN(CC3)C4CCCCCC4)C)O)O
Canonical SMILES CACTVS 3.385 CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(C)/[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N3CCN(CC3)C4CCCCCC4)\C=C\[C@@H]2C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@](C)(/C=C/C=C(\C)/[C@@H]2[C@H](/C=C/[C@@H]([C@](CC[C@H](CC(=O)O2)O)(C)O)OC(=O)N3CCN(CC3)C4CCCCCC4)C)O)O

IUPAC InChI

InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1

IUPAC InChI key

MNOMBFWMICHMKG-MGYWSNOQSA-N
9B0

wwPDB Information

Atom count

117 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-01

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned