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Summary Geometry Related PDB entries

5H0

Summary

Name:	(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
Formula:	C22 H26 N2 O4 S
Formal charge:	0
Formula weight:	414.518 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
OpenEye OEToolkits	2.0.7	[(2~{R},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C1=O)c1ccc(OC)cc1
InChI	InChI	1.03	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
InChIKey	InChI	1.03	HSUGRBWQSSZJOP-LEWJYISDSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O
SMILES	CACTVS	3.385	COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)O[C@H]1[C@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC

222415

PDB entries from 2024-07-10

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