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Summary Geometry Related PDB entries

A1EAM

Summary

Name:	(4~{S},5~{R})-2-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-5-methyl-4-[(1~{S})-3-oxidanylidene-1~{H}-2-benzofuran-1-yl]pyrazolidin-3-one
Formula:	C19 H14 Cl2 N4 O3
Formal charge:	0
Formula weight:	417.245 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{S},5~{R})-2-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-5-methyl-4-[(1~{S})-3-oxidanylidene-1~{H}-2-benzofuran-1-yl]pyrazolidin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H14Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-8,13,16,24H,1H3,(H,22,23)/t8-,13+,16-/m1/s1
InChIKey	InChI	1.06	OTAABVRWUTVAFR-NQEWKILCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1NN(C(=O)[C@@H]1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
SMILES	CACTVS	3.385	C[CH]1NN(C(=O)[CH]1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1[C@H](C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C(=O)O4
SMILES	OpenEye OEToolkits	2.0.7	CC1C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)C4c5ccccc5C(=O)O4

248335

PDB entries from 2026-01-28

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