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

O3P

Summary

Name:	N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
Formula:	C17 H22 N4 O
Formal charge:	0
Formula weight:	298.383 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[4-[[2-azanylethyl(methyl)amino]methyl]-1~{H}-pyrrol-3-yl]phenyl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O
InChI	InChI	1.03	InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22)
InChIKey	InChI	1.03	HVDMIAFOVVMNJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2
SMILES	CACTVS	3.385	CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C
SMILES	OpenEye OEToolkits	2.0.7	CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon