English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

J4R

Summary

Name:	1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone
Formula:	C23 H27 N7 O
Formal charge:	0
Formula weight:	417.507 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)
InChIKey	InChI	1.03	RWHIEFHJMQOKMA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5cnn(C)c5
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5cnn(C)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5cnn(c5)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5cnn(c5)C)C(=O)C

226262

PDB entries from 2024-10-16

PDB statistics

PDBj update info

Contact PDBj

numon