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

PDS

Summary

Name:	3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}-4-(2-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
Formula:	C27 H28 N4 O2
Formal charge:	0
Formula weight:	440.537 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{1-[3-(dimethylamino)propyl]-2-methyl-1H-indol-3-yl}-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits	1.5.0	3-[1-(3-dimethylaminopropyl)-2-methyl-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C5C(c2c1ccccc1nc2C)=C(c4c3ccccc3n(c4C)CCCN(C)C)C(=O)N5
SMILES_CANONICAL	CACTVS	3.341	CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45
SMILES	CACTVS	3.341	CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C
InChI	InChI	1.03	InChI=1S/C27H28N4O2/c1-16-22(18-10-5-7-12-20(18)28-16)24-25(27(33)29-26(24)32)23-17(2)31(15-9-14-30(3)4)21-13-8-6-11-19(21)23/h5-8,10-13,28H,9,14-15H2,1-4H3,(H,29,32,33)
InChIKey	InChI	1.03	OHIVGFJSFMOMNC-UHFFFAOYSA-N

224931

数据于2024-09-11公开中

PDB statistics

PDBj update info

Contact PDBj

numon