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Summary Geometry Related PDB entries

909

Summary

Name:	N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide
Formula:	C27 H30 N6 O2
Formal charge:	0
Formula weight:	470.566 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H30N6O2/c1-16-24(17(2)34)25(19-5-7-20(8-6-19)29-18(3)35)26(28-16)27-30-22-10-9-21(15-23(22)31-27)33-13-11-32(4)12-14-33/h5-10,15,28H,11-14H2,1-4H3,(H,29,35)(H,30,31)
InChIKey	InChI	1.03	LLOIMHBHMFEZKV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5ccc(cc5)NC(=O)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5ccc(cc5)NC(=O)C)C(=O)C

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