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Summary Geometry Related PDB entries

J50

Summary

Name:	8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Formula:	C20 H21 Cl N2 O3 S
Formal charge:	0
Formula weight:	404.91 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	8-(2-chloranylethanoyl)-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H21ClN2O3S/c21-12-18(24)22-10-8-20(9-11-22)23(19(25)14-27-20)13-16-6-7-17(26-16)15-4-2-1-3-5-15/h1-7H,8-14H2
InChIKey	InChI	1.03	VQODBXUPRRJDAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4
SMILES	CACTVS	3.385	ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(o2)CN3C(=O)CSC34CCN(CC4)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(o2)CN3C(=O)CSC34CCN(CC4)C(=O)CCl

222415

건을2024-07-10부터공개중

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