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Summary Geometry Related PDB entries

LW4

Summary

Name:	3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
Formula:	C25 H22 N6 O2
Formal charge:	0
Formula weight:	438.481 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
OpenEye OEToolkits	1.6.1	3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C3C(c2c1ccccc1nc2)=C(C(=O)N3)c5nc(nc4ccccc45)N6CCN(C)CC6
SMILES_CANONICAL	CACTVS	3.352	CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
SMILES	CACTVS	3.352	CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
SMILES	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
InChI	InChI	1.03	InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
InChIKey	InChI	1.03	OAVGBZOFDPFGPJ-UHFFFAOYSA-N

218853

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