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Summary Geometry Related PDB entries

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Summary

Name:	N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
Formula:	C20 H26 N2 O4 S3
Formal charge:	0
Formula weight:	454.626 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
OpenEye OEToolkits	2.0.6	~{N}-[2-[4-[[2,4-bis(oxidanylidene)-1,3-thiazol-5-yl]methyl]phenoxy]ethyl]-5-(1,2-dithiolan-3-yl)pentanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(COc1ccc(cc1)CC=2C(NC(=O)S=2)=O)NC(CCCCC3CCSS3)=O
InChI	InChI	1.03	InChI=1S/C20H26N2O4S3/c23-18(4-2-1-3-16-9-12-27-29-16)21-10-11-26-15-7-5-14(6-8-15)13-17-19(24)22-20(25)28-17/h5-8,16,28H,1-4,9-13H2,(H,21,23)(H,22,24,25)/t16-/m1/s1
InChIKey	InChI	1.03	XXBJESQNBILSML-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CCCC[C@@H]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2
SMILES	CACTVS	3.385	O=C(CCCC[CH]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1CC2=SC(=O)NC2=O)OCCNC(=O)CCCCC3CCSS3
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CC2=SC(=O)NC2=O)OCCNC(=O)CCCCC3CCSS3

221371

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