Chemical Components in the PDB

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TWZ : Summary

Code

TWZ

One-letter code

X

Molecule name

ExoSTWZ molecular tweezer

Systematic names

Not Assigned

Formula

C48 H39 N3 O10 P2

Formal charge

0

Molecular weight

879.785 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[CH]4C[CH](c5cc6[CH]7C[CH](c8ccccc78)c6cc45)c3c(O[P](O)(O)=O)c9[CH]%10C[CH](c%11cc%12[CH]%13C[CH](c%14ccccc%13%14)c%12cc%10%11)c29)nn1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c8c(c7OP(=O)(O)O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)OP(=O)(O)OCCc1cn(nn1)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[C@H]4C[C@H](c5cc6[C@@H]7C[C@@H](c8ccccc78)c6cc45)c3c(O[P](O)(O)=O)c9[C@H]%10C[C@H](c%11cc%12[C@@H]%13C[C@@H](c%14ccccc%13%14)c%12cc%10%11)c29)nn1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[C@H]3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c(c8c(c7OP(=O)(O)O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H]1C[C@H]2c2c1cccc2)OP(=O)(O)OCCc1cn(nn1)CC(=O)O

IUPAC InChI

InChI=1S/C48H39N3O10P2/c52-42(53)20-51-19-21(49-50-51)9-10-59-63(57,58)61-48-45-40-17-38(34-13-30-26-11-28(32(30)15-36(34)40)24-7-3-1-5-22(24)26)43(45)47(60-62(54,55)56)44-39-18-41(46(44)48)37-16-33-29-12-27(31(33)14-35(37)39)23-6-2-4-8-25(23)29/h1-8,13-16,19,26-29,38-41H,9-12,17-18,20H2,(H,52,53)(H,57,58)(H2,54,55,56)/t26-,27+,28+,29-,38-,39+,40+,41-

IUPAC InChI key

GKFPJECGUVOTIP-LKPYISKYSA-N
TWZ

wwPDB Information

Atom count

102 (63 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-02

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned