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

FTI

Summary

Name:	1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE
Formula:	C29 H23 N5 O
Formal charge:	0
Formula weight:	457.526 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-{[1-(4-cyanobenzyl)-1H-imidazol-5-yl]acetyl}-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile
OpenEye OEToolkits	1.5.0	1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethanoyl]-3-naphthalen-1-yl-5,6-dihydro-2H-pyridine-4-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)Cc3cncn3Cc4ccc(C#N)cc4)CC5
SMILES_CANONICAL	CACTVS	3.341	O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N
SMILES	CACTVS	3.341	O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N
InChI	InChI	1.03	InChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2
InChIKey	InChI	1.03	KXPIURLUHSBSHE-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon