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Summary Geometry Related PDB entries

50O

Summary

Name:	N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Formula:	C20 H26 N6 O3
Formal charge:	0
Formula weight:	398.459 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O
InChI	InChI	1.03	InChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKey	InChI	1.03	FHJUPPRBBPCLDY-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nc2n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
SMILES	CACTVS	3.385	CNc1nc2n(C[CH](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CNc1c2c(c3cc(n(c3n1)C[C@@H](CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C
SMILES	OpenEye OEToolkits	1.9.2	CNc1c2c(c3cc(n(c3n1)CC(CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C

222926

数据于2024-07-24公开中

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