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

NRR

Summary

Name:	3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one
Formula:	C27 H29 N5 O
Formal charge:	0
Formula weight:	439.552 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H29N5O/c1-30(2)11-10-26(33)20-6-9-25-23(16-20)24-17-21(18-28-27(24)29-25)19-4-7-22(8-5-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)/b11-10-
InChIKey	InChI	1.06	JFOIWAWELQEHHK-KHPPLWFESA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)\C=C/C(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5
SMILES	CACTVS	3.385	CN(C)C=CC(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ccc5[nH]c4nc3)C(=O)C=CN(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ccc5[nH]c4nc3)C(=O)C=CN(C)C

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon