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Summary Geometry Related PDB entries

626

Summary

Name:	4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
Formula:	C23 H24 N6 O2 S
Formal charge:	0
Formula weight:	448.541 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(4-methylpiperazin-1-yl)-N-[5-(thiophen-2-ylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
OpenEye OEToolkits	1.5.0	4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylethanoyl)-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(n4cc3nnc(NC(=O)c2ccc(N1CCN(C)CC1)cc2)c3c4)Cc5sccc5
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5
SMILES	CACTVS	3.341	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C(=O)Cc5cccs5
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C(=O)Cc5cccs5
InChI	InChI	1.03	InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
InChIKey	InChI	1.03	TYYNSDQVFIOSFH-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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