English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

092

Summary

Name:	methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C13 H14 N2 O3
Formal charge:	0
Formula weight:	246.262 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)C3NCC1(c2c(NC1=O)cccc2)C3
InChI	InChI	1.03	InChI=1S/C13H14N2O3/c1-18-11(16)10-6-13(7-14-10)8-4-2-3-5-9(8)15-12(13)17/h2-5,10,14H,6-7H2,1H3,(H,15,17)/t10-,13-/m1/s1
InChIKey	InChI	1.03	WBRZAMFFUKWSQR-ZWNOBZJWSA-N
SMILES_CANONICAL	CACTVS	3.370	COC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc3ccccc23
SMILES	CACTVS	3.370	COC(=O)[CH]1C[C]2(CN1)C(=O)Nc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	COC(=O)[C@H]1C[C@@]2(CN1)c3ccccc3NC2=O
SMILES	OpenEye OEToolkits	1.7.2	COC(=O)C1CC2(CN1)c3ccccc3NC2=O

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon