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Summary Geometry Related PDB entries

K4A

Summary

Name:	1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Formula:	C23 H26 N10 O
Formal charge:	0
Formula weight:	458.519 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
OpenEye OEToolkits	2.0.6	1-[1-[8-(1-ethyl-5-methyl-pyrazol-4-yl)-9-methyl-purin-6-yl]piperidin-4-yl]-3~{H}-imidazo[4,5-b]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1(c6c(nc1c2c(C)n(nc2)CC)c(N3CCC(CC3)N4c5c(NC4=O)nccc5)ncn6)C
InChI	InChI	1.03	InChI=1S/C23H26N10O/c1-4-32-14(2)16(12-27-32)20-28-18-21(30(20)3)25-13-26-22(18)31-10-7-15(8-11-31)33-17-6-5-9-24-19(17)29-23(33)34/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,24,29,34)
InChIKey	InChI	1.03	WRPLWRLROFHFJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1ncc(c1C)c2nc3c(ncnc3n2C)N4CCC(CC4)N5C(=O)Nc6ncccc56
SMILES	CACTVS	3.385	CCn1ncc(c1C)c2nc3c(ncnc3n2C)N4CCC(CC4)N5C(=O)Nc6ncccc56
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCn1c(c(cn1)c2nc3c(n2C)ncnc3N4CCC(CC4)N5c6cccnc6NC5=O)C
SMILES	OpenEye OEToolkits	2.0.6	CCn1c(c(cn1)c2nc3c(n2C)ncnc3N4CCC(CC4)N5c6cccnc6NC5=O)C

223532

PDB entries from 2024-08-07

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