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Summary Geometry Related PDB entries

DU9

Summary

Name:	6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
Formula:	C27 H35 F N6 O3
Formal charge:	0
Formula weight:	510.604 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H35FN6O3/c1-16-14-34(15-17(2)37-16)18-12-20(28)22-21(13-18)32(4)25(36)27(22)7-10-33(11-8-27)26-29-23-19(24(35)30-26)6-5-9-31(23)3/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,29,30,35)/t16-,17+
InChIKey	InChI	1.03	KZUPFZKALLNBBV-CALCHBBNSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(C[C@H](C)O1)c2cc(F)c3c(c2)N(C)C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5
SMILES	CACTVS	3.385	C[CH]1CN(C[CH](C)O1)c2cc(F)c3c(c2)N(C)C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(C[C@@H](O1)C)c2cc3c(c(c2)F)C4(CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)N3C
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CC(O1)C)c2cc3c(c(c2)F)C4(CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)N3C

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