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Summary Geometry Related PDB entries

P7A

Summary

Name:	1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea
Formula:	C23 H27 N3 O3 S2
Formal charge:	0
Formula weight:	457.609 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea
OpenEye OEToolkits	1.7.0	1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-yl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S4(=O)CCN(c1sc(cc1NC(=O)Nc3c2ccccc2ccc3)C(C)(C)C)CC4
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1
SMILES	CACTVS	3.370	CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3cccc4c3cccc4
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3cccc4c3cccc4
InChI	InChI	1.03	InChI=1S/C23H27N3O3S2/c1-23(2,3)20-15-19(21(30-20)26-11-13-31(28,29)14-12-26)25-22(27)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,11-14H2,1-3H3,(H2,24,25,27)
InChIKey	InChI	1.03	VRPGNWGNMYKKMF-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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