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Summary Geometry Related PDB entries

0NT

Summary

Name:	[4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
Formula:	C21 H28 N6 O
Formal charge:	0
Formula weight:	380.487 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N4CCC(n1c2c3ccnc3ncc2nc1)CC4)C5N(C(C)C)CCC5
InChI	InChI	1.03	InChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKey	InChI	1.03	XDHQVHVOFHWRNB-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)N1CCC[C@H]1C(=O)N2CC[C@@H](CC2)n3cnc4cnc5[nH]ccc5c34
SMILES	CACTVS	3.370	CC(C)N1CCC[CH]1C(=O)N2CC[CH](CC2)n3cnc4cnc5[nH]ccc5c34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)N1CCC[C@H]1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4
SMILES	OpenEye OEToolkits	1.7.6	CC(C)N1CCCC1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4

218196

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