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Summary Geometry Related PDB entries

AEL

Summary

Name:	2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C27 H20 N4 O2
Formal charge:	0
Formula weight:	432.473 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits	2.0.6	2-[2-(5-methyl-1-pyridin-4-yl-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(N(C(=O)c1c3c(ccc1)cccc23)CCc5n(c4ccc(C)cc4n5)c6ccncc6)=O
InChI	InChI	1.03	InChI=1S/C27H20N4O2/c1-17-8-9-23-22(16-17)29-24(31(23)19-10-13-28-14-11-19)12-15-30-26(32)20-6-2-4-18-5-3-7-21(25(18)20)27(30)33/h2-11,13-14,16H,12,15H2,1H3
InChIKey	InChI	1.03	VFDVYUMIEWOVJX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C4=O)c56)nc2c1
SMILES	CACTVS	3.385	Cc1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C4=O)c56)nc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)nc(n2c3ccncc3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)nc(n2c3ccncc3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O

222415

數據於2024-07-10公開中

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