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Summary Geometry Related PDB entries

7U8

Summary

Name:	methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
Synonyms:	Lynamicin B
Formula:	C22 H14 Cl3 N3 O2
Formal charge:	0
Formula weight:	458.724 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl 4-[5,6-bis(chloranyl)-1~{H}-indol-3-yl]-3-(5-chloranyl-1~{H}-indol-3-yl)-1~{H}-pyrrole-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3
InChIKey	InChI	1.03	HJXJUNZGSRTQEN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45
SMILES	CACTVS	3.385	COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)c1c(c(c[nH]1)c2c[nH]c3c2cc(c(c3)Cl)Cl)c4c[nH]c5c4cc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1c(c(c[nH]1)c2c[nH]c3c2cc(c(c3)Cl)Cl)c4c[nH]c5c4cc(cc5)Cl

221051

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