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Summary Geometry Related PDB entries

09B

Summary

Name:	4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C20 H17 N3 O3
Formal charge:	0
Formula weight:	347.367 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4
InChI	InChI	1.03	InChI=1S/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/m1/s1
InChIKey	InChI	1.03	QVGGPTMZUCXDDT-YLJYHZDGSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OCc4ccc(cc4)C#N
SMILES	CACTVS	3.370	O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OCc4ccc(cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(cc4)C#N)C(=O)N2
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(cc4)C#N)C(=O)N2

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