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Summary Geometry Related PDB entries

1EH

Summary

Name:	4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
Formula:	C20 H14 Cl N3 O2 S2
Formal charge:	0
Formula weight:	427.927 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
OpenEye OEToolkits	1.7.6	4-[5-[(2-chloranylpyridin-4-yl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c3sc(c2c1c(sc(C(=O)N)c1)ccc2)cc3)NCc4ccnc(Cl)c4
InChI	InChI	1.03	InChI=1S/C20H14ClN3O2S2/c21-18-8-11(6-7-23-18)10-24-20(26)16-5-4-15(27-16)12-2-1-3-14-13(12)9-17(28-14)19(22)25/h1-9H,10H2,(H2,22,25)(H,24,26)
InChIKey	InChI	1.03	SKAFXNGFXPGQIG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(Cl)c4)c2c1
SMILES	CACTVS	3.370	NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(Cl)c4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4ccnc(c4)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4ccnc(c4)Cl

221716

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