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Summary Geometry Related PDB entries

IGM

Summary

Name:	2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide
Formula:	C26 H24 Cl2 N4 O5 S2
Formal charge:	0
Formula weight:	607.529 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,4-dichloro-N-[3-cyano-6-(4-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-(morpholin-4-ylsulfonyl)benzamide
OpenEye OEToolkits	1.9.2	2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc5ccc(O)cc5
InChI	InChI	1.03	InChI=1S/C26H24Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-7-9-37-10-8-32)11-19(21)25(34)30-26-20(13-29)18-5-6-31(15-23(18)38-26)14-16-1-3-17(33)4-2-16/h1-4,11-12,33H,5-10,14-15H2,(H,30,34)
InChIKey	InChI	1.03	VSLIZFRORGVSOU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1
SMILES	CACTVS	3.385	Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)O

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PDB entries from 2024-06-26

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