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Summary Geometry Related PDB entries

49L

Summary

Name:	N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine
Formula:	C25 H38 N4 O3
Formal charge:	0
Formula weight:	442.594 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine
OpenEye OEToolkits	1.9.2	N,N'-dimethyl-N'-[[3-[4-[3-[2-(oxan-4-yl)ethoxy]cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(CCC1CCOCC1)C4CC(Oc3ccc(c2nncc2CN(CCNC)C)cc3)C4
InChI	InChI	1.03	InChI=1S/C25H38N4O3/c1-26-10-11-29(2)18-21-17-27-28-25(21)20-3-5-22(6-4-20)32-24-15-23(16-24)31-14-9-19-7-12-30-13-8-19/h3-6,17,19,23-24,26H,7-16,18H2,1-2H3,(H,27,28)/t23-,24-
InChIKey	InChI	1.03	QMDKVNSQXPVCRD-RQNOJGIXSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCN(C)Cc1c[nH]nc1c2ccc(O[C@H]3C[C@@H](C3)OCCC4CCOCC4)cc2
SMILES	CACTVS	3.385	CNCCN(C)Cc1c[nH]nc1c2ccc(O[CH]3C[CH](C3)OCCC4CCOCC4)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3CC(C3)OCCC4CCOCC4
SMILES	OpenEye OEToolkits	1.9.2	CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3CC(C3)OCCC4CCOCC4

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