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Summary Geometry Related PDB entries

095

Summary

Name:	tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C17 H20 N2 O4
Formal charge:	0
Formula weight:	316.352 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits	1.7.2	oxan-4-yl (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC1CCOCC1)C4NCC3(c2ccccc2NC3=O)C4
InChI	InChI	1.03	InChI=1S/C17H20N2O4/c20-15(23-11-5-7-22-8-6-11)14-9-17(10-18-14)12-3-1-2-4-13(12)19-16(17)21/h1-4,11,14,18H,5-10H2,(H,19,21)/t14-,17-/m1/s1
InChIKey	InChI	1.03	HIOAPSYSJQPIRC-RHSMWYFYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C(OC1CCOCC1)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34
SMILES	CACTVS	3.370	O=C(OC1CCOCC1)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4CCOCC4)C(=O)N2
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCOCC4)C(=O)N2

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