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Summary Geometry Related PDB entries

ZUD

Summary

Name:	Udenafil
Synonyms:	(3P)-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-4-propoxybenzene-1-sulfonamide
Formula:	C25 H36 N6 O4 S
Formal charge:	0
Formula weight:	516.656 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3P)-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-4-propoxybenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	3-(1-methyl-7-oxidanylidene-3-propyl-4~{H}-pyrazolo[4,3-d]pyrimidin-5-yl)-~{N}-[2-[(2~{R})-1-methylpyrrolidin-2-yl]ethyl]-4-propoxy-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCCC1CCNS(=O)(=O)c1cc(C2=NC(=O)c3c(N2)c(nn3C)CCC)c(OCCC)cc1
InChI	InChI	1.06	InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)/t17-/m1/s1
InChIKey	InChI	1.06	IYFNEFQTYQPVOC-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCOc1ccc(cc1C2=NC(=O)c3n(C)nc(CCC)c3N2)[S](=O)(=O)NCC[C@H]4CCCN4C
SMILES	CACTVS	3.385	CCCOc1ccc(cc1C2=NC(=O)c3n(C)nc(CCC)c3N2)[S](=O)(=O)NCC[CH]4CCCN4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCc1c2c(n(n1)C)C(=O)N=C(N2)c3cc(ccc3OCCC)S(=O)(=O)NCC[C@H]4CCCN4C
SMILES	OpenEye OEToolkits	2.0.7	CCCc1c2c(n(n1)C)C(=O)N=C(N2)c3cc(ccc3OCCC)S(=O)(=O)NCCC4CCCN4C

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PDB entries from 2024-08-07

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