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Summary Geometry Related PDB entries

DOO

Summary

Name:	6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
Formula:	C22 H23 F N8 O
Formal charge:	0
Formula weight:	434.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
OpenEye OEToolkits	1.7.6	4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-6-fluoranyl-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c(NC)c4)N6CC5CCNC5C6
InChI	InChI	1.03	InChI=1S/C22H23FN8O/c1-11-26-7-14(8-27-11)32-22-29-20-18(15-5-13(23)6-16(24-2)19(15)28-20)21(30-22)31-9-12-3-4-25-17(12)10-31/h5-8,12,17,24-25H,3-4,9-10H2,1-2H3,(H,28,29,30)/t12-,17+/m1/s1
InChIKey	InChI	1.03	ACMIJDVJWLMBCX-PXAZEXFGSA-N
SMILES_CANONICAL	CACTVS	3.370	CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@H]6CCN[C@H]6C5)c23
SMILES	CACTVS	3.370	CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[CH]6CCN[CH]6C5)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5C[C@H]6CCN[C@H]6C5
SMILES	OpenEye OEToolkits	1.7.6	Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6CCNC6C5

222415

数据于2024-07-10公开中

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