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Summary Geometry Related PDB entries

UU6

Summary

Name:	(1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile
Formula:	C24 H26 N6 O
Formal charge:	0
Formula weight:	414.503 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile
OpenEye OEToolkits	2.0.7	(2~{S})-2-[1-[6-[(3~{R})-3-(2-oxidanylpropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(O)C1CCN(C1)c1cc(ncn1)n1ncc2ccc(cc21)C1(C#N)CC21CC2
InChI	InChI	1.06	InChI=1S/C24H26N6O/c1-22(2,31)18-5-8-29(12-18)20-10-21(27-15-26-20)30-19-9-17(4-3-16(19)11-28-30)24(14-25)13-23(24)6-7-23/h3-4,9-11,15,18,31H,5-8,12-13H2,1-2H3/t18-,24-/m1/s1
InChIKey	InChI	1.06	JCQABEJXHUSDMF-HOYKHHGWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)[C@@H]1CCN(C1)c2cc(ncn2)n3ncc4ccc(cc34)[C@@]5(CC56CC6)C#N
SMILES	CACTVS	3.385	CC(C)(O)[CH]1CCN(C1)c2cc(ncn2)n3ncc4ccc(cc34)[C]5(CC56CC6)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)([C@@H]1CCN(C1)c2cc(ncn2)n3c4cc(ccc4cn3)[C@@]5(CC56CC6)C#N)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C1CCN(C1)c2cc(ncn2)n3c4cc(ccc4cn3)C5(CC56CC6)C#N)O

222415

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