WRT

TbXo4-OH

Created:	2023-05-17
Last modified:	2024-06-05

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1 entries where WRT is found as a standalone ligand

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Chemical Details
Formal Charge	8
Atom Count	63
Chiral Atom Count	0
Bond Count	71
Aromatic Bond Count	12

2D diagram of WRT

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Chemical Component Summary
Name	TbXo4-OH
Formula	C₂₃ H₂₉ N₅ O₅ Tb
Molecular Weight	614.432
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O[Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34
SMILES	OpenEye OEToolkits	2.0.7	c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC9)CCCO
Canonical SMILES	CACTVS	3.385	OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O[Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC9)CCCO
InChI	InChI	1.06	InChI=1S/C23H31N5O5.Tb/c29-15-3-8-26-9-11-27(16-18-4-1-6-20(24-18)22(30)31)13-14-28(12-10-26)17-19-5-2-7-21(25-19)23(32)33;/h1-2,4-7,29H,3,8-17H2,(H,30,31)(H,32,33);/q;+10/p-2
InChIKey	InChI	1.06	JLGGHJSBQXXDKT-UHFFFAOYSA-L

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.