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

Y3V

Summary

Name:	(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
Formula:	C16 H24 N4 O2
Formal charge:	0
Formula weight:	304.387 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	(2~{R})-~{N}-(cyclopropylmethyl)-2-methyl-4-(1-methylpyrrol-2-yl)carbonyl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C)C3
InChI	InChI	1.03	InChI=1S/C16H24N4O2/c1-12-11-19(15(21)14-4-3-7-18(14)2)8-9-20(12)16(22)17-10-13-5-6-13/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKey	InChI	1.03	XDZATLOJFOESFE-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C

223790

PDB entries from 2024-08-14

PDB statistics

PDBj update info

Contact PDBj

numon