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Summary Geometry Related PDB entries

778

Summary

Name:	4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE
Synonyms:	L-778,123
Formula:	C22 H20 Cl N5 O
Formal charge:	0
Formula weight:	405.88 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
OpenEye OEToolkits	1.5.0	4-[[5-[[(1R)-4-(3-chlorophenyl)-3-oxo-piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccc(cc1)Cn2c(cnc2)CN4CC(=O)N(c3cccc(Cl)c3)CC4
SMILES_CANONICAL	CACTVS	3.341	Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
SMILES	CACTVS	3.341	Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)N2CC[N@@](CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
InChI	InChI	1.03	InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
InChIKey	InChI	1.03	JNUGFGAVPBYSHF-UHFFFAOYSA-N

221051

PDB entries from 2024-06-12

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