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Summary Geometry Related PDB entries

D31

Summary

Name:	2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE
Synonyms:	DIN-101312
Formula:	C24 H31 N5 O2
Formal charge:	0
Formula weight:	421.535 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide
OpenEye OEToolkits	1.5.0	2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc3cccc2c1nnc(c1C(=O)c23)C4CCCCC4)CN5CCC(CC5)CN
SMILES_CANONICAL	CACTVS	3.341	NCC1CCN(CC1)CC(=O)Nc2cccc3c4n[nH]c(C5CCCCC5)c4C(=O)c23
SMILES	CACTVS	3.341	NCC1CCN(CC1)CC(=O)Nc2cccc3c4n[nH]c(C5CCCCC5)c4C(=O)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc-2c(c(c1)NC(=O)CN3CCC(CC3)CN)C(=O)c4c2n[nH]c4C5CCCCC5
SMILES	OpenEye OEToolkits	1.5.0	c1cc-2c(c(c1)NC(=O)CN3CCC(CC3)CN)C(=O)c4c2n[nH]c4C5CCCCC5
InChI	InChI	1.03	InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)
InChIKey	InChI	1.03	AITZHKQVQNLKHI-UHFFFAOYSA-N

223790

PDB entries from 2024-08-14

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