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Summary Geometry Related PDB entries

YD8

Summary

Name:	1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
Formula:	C20 H25 N5 O
Formal charge:	0
Formula weight:	351.445 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H25N5O/c1-12-18(14(3)26)13(2)21-19(12)20-22-16-6-5-15(11-17(16)23-20)25-9-7-24(4)8-10-25/h5-6,11,21H,7-10H2,1-4H3,(H,22,23)
InChIKey	InChI	1.03	AESBJGGTJKBCMI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4[nH]c(C)c(C(C)=O)c4C
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4[nH]c(C)c(C(C)=O)c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1c2[nH]c3ccc(cc3n2)N4CCN(CC4)C)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1c2[nH]c3ccc(cc3n2)N4CCN(CC4)C)C)C(=O)C

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