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Summary Geometry Related PDB entries

2C5

Summary

Name:	2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE
Formula:	C25 H17 Cl2 N5 O
Formal charge:	0
Formula weight:	474.341 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}pyridine-3-carbonitrile
OpenEye OEToolkits	1.5.0	2-chloro-5-(3-chlorophenyl)-6-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]pyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(c1)c2cc(C#N)c(Cl)nc2COC(c3cncn3C)c4ccc(C#N)cc4
SMILES_CANONICAL	CACTVS	3.341	Cn1cncc1[C@H](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N
SMILES	CACTVS	3.341	Cn1cncc1[CH](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cncc1[C@@H](c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl
SMILES	OpenEye OEToolkits	1.5.0	Cn1cncc1C(c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl
InChI	InChI	1.03	InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1
InChIKey	InChI	1.03	JVWHVGIRXILXMU-XMMPIXPASA-N

223166

數據於2024-07-31公開中

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