Chemical Components in the PDB

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LFE : Summary

Code

LFE

One-letter code

X

Molecule name

~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide

Formula

C54 H70 Cl N9 O11 S2

Formal charge

0

Molecular weight

1120.77 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3[CH](CC(=O)N[CH]4COCCOCCOCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6OCCOCCOC4)c7scnc7C)C(C)(C)C)N[CH](c8ccc(Cl)cc8)c2c1C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1C(NC(c3n2c(nn3)C)CC(=O)NC4COCCOCCOCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6OCCOCCOC4)c7c(ncs7)C)O)C(C)(C)C)c8ccc(cc8)Cl)C
Canonical SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3[C@H](CC(=O)N[C@H]4COCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6OCCOCCOC4)c7scnc7C)C(C)(C)C)N[C@@H](c8ccc(Cl)cc8)c2c1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1[C@@H](N[C@H](c3n2c(nn3)C)CC(=O)N[C@H]4COCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6OCCOCCOC4)c7c(ncs7)C)O)C(C)(C)C)c8ccc(cc8)Cl)C

IUPAC InChI

InChI=1S/C54H70ClN9O11S2/c1-31-33(3)77-53-46(31)47(35-10-12-38(55)13-11-35)59-41(50-62-61-34(4)64(50)53)24-44(66)58-39-27-72-17-14-70-16-19-74-29-45(67)60-49(54(5,6)7)52(69)63-26-40(65)23-42(63)51(68)56-25-37-9-8-36(48-32(2)57-30-76-48)22-43(37)75-21-20-71-15-18-73-28-39/h8-13,22,30,39-42,47,49,59,65H,14-21,23-29H2,1-7H3,(H,56,68)(H,58,66)(H,60,67)/t39-,40+,41-,42-,47-,49+/m0/s1

IUPAC InChI key

VFKKFUVFBVEDJY-NXSSZGKESA-N
LFE

wwPDB Information

Atom count

147 (77 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-12

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned