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Summary Geometry Related PDB entries

FTL

Summary

Name:	4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-AMINO]-2-NAPHTHALEN-1-YL-BENZONITRILE
Formula:	C30 H23 N5
Formal charge:	0
Formula weight:	453.537 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{(3-cyanobenzyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}-2-naphthalen-1-ylbenzonitrile
OpenEye OEToolkits	1.5.0	4-[(3-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]-2-naphthalen-1-yl-benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc5c(c2c1ccccc1ccc2)cc(N(Cc3cccc(C#N)c3)Cc4cncn4C)cc5
SMILES_CANONICAL	CACTVS	3.341	Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45
SMILES	CACTVS	3.341	Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)C#N
SMILES	OpenEye OEToolkits	1.5.0	Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)C#N
InChI	InChI	1.03	InChI=1S/C30H23N5/c1-34-21-33-18-27(34)20-35(19-23-7-4-6-22(14-23)16-31)26-13-12-25(17-32)30(15-26)29-11-5-9-24-8-2-3-10-28(24)29/h2-15,18,21H,19-20H2,1H3
InChIKey	InChI	1.03	IQZCODLAPFPVNS-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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