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

FTH

Summary

Name:	1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE
Formula:	C31 H28 N6 O
Formal charge:	0
Formula weight:	500.594 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[N-(4-cyanobenzyl)-3-methyl-L-histidyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile
OpenEye OEToolkits	1.5.0	1-[(2S)-2-[(4-cyanophenyl)methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-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)C(NCc3ccc(C#N)cc3)Cc4cncn4C)CC5
SMILES_CANONICAL	CACTVS	3.341	Cn1cncc1C[C@H](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N
SMILES	CACTVS	3.341	Cn1cncc1C[CH](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cncc1C[C@@H](C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N
SMILES	OpenEye OEToolkits	1.5.0	Cn1cncc1CC(C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N
InChI	InChI	1.03	InChI=1S/C31H28N6O/c1-36-21-34-19-26(36)15-30(35-18-23-11-9-22(16-32)10-12-23)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,19,21,30,35H,13-15,18,20H2,1H3/t30-/m0/s1
InChIKey	InChI	1.03	ADDOXKIOPBTSEG-PMERELPUSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon