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Summary Geometry Related PDB entries

0N6

Summary

Name:	(R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
Formula:	C23 H26 N4 O3 S
Formal charge:	0
Formula weight:	438.543 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
OpenEye OEToolkits	1.7.6	N-[(2R)-3-(3-cyanophenyl)-1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4
InChI	InChI	1.03	InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1
InChIKey	InChI	1.03	WWKTZMSNGFQJAG-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4
SMILES	CACTVS	3.370	O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4

218500

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