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

LIR

Summary

Name:	2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1-IUM
Formula:	C19 H21 N6 O2
Formal charge:	1
Formula weight:	365.409 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[(3S)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-1-ium
OpenEye OEToolkits	1.5.0	2-[[2-[(3S)-3-aminopiperidin-1-yl]-5-methyl-4,6-dioxo-3H-pyrrolo[3,4-d]imidazol-1-ium-1-yl]methyl]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccccc1C[n+]2c(nc3c2C(=O)N(C3=O)C)N4CCCC(N)C4
SMILES_CANONICAL	CACTVS	3.341	CN1C(=O)c2[nH]c(N3CCC[C@H](N)C3)[n+](Cc4ccccc4C#N)c2C1=O
SMILES	CACTVS	3.341	CN1C(=O)c2[nH]c(N3CCC[CH](N)C3)[n+](Cc4ccccc4C#N)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1C(=O)c2c([n+](c([nH]2)N3CCC[C@@H](C3)N)Cc4ccccc4C#N)C1=O
SMILES	OpenEye OEToolkits	1.5.0	CN1C(=O)c2c([n+](c([nH]2)N3CCCC(C3)N)Cc4ccccc4C#N)C1=O
InChI	InChI	1.03	InChI=1S/C19H20N6O2/c1-23-17(26)15-16(18(23)27)25(10-13-6-3-2-5-12(13)9-20)19(22-15)24-8-4-7-14(21)11-24/h2-3,5-6,14H,4,7-8,10-11,21H2,1H3/p+1/t14-/m0/s1
InChIKey	InChI	1.03	WVRGIUWTFUXDGX-AWEZNQCLSA-O

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon