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Summary Geometry Related PDB entries

71T

Summary

Name:	2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione
Formula:	C23 H22 N2 O4 S2
Formal charge:	0
Formula weight:	454.562 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione
OpenEye OEToolkits	2.0.5	[5,5-bis(oxidanylidene)-4~{H}-thieno[3,2-c]thiochromen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5c(N1CCN(CC1)C(c4sc2c(CS(c3c2cccc3)(=O)=O)c4)=O)ccc(OC)c5
InChI	InChI	1.03	InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
InChIKey	InChI	1.03	YVIJPELUPZUEJX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N2CCN(CC2)C(=O)c3sc4c(C[S](=O)(=O)c5ccccc45)c3
SMILES	CACTVS	3.385	COc1ccc(cc1)N2CCN(CC2)C(=O)c3sc4c(C[S](=O)(=O)c5ccccc45)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5S(=O)(=O)C4
SMILES	OpenEye OEToolkits	2.0.5	COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5S(=O)(=O)C4

219140

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