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Summary Geometry Related PDB entries

NH8

Summary

Name:	3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile
Formula:	C27 H17 N5 O4
Formal charge:	0
Formula weight:	475.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile
OpenEye OEToolkits	1.5.0	4-[(S)-[7-(3-cyanophenyl)-5-nitro-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccc(cc1)C(O)(c2cncn2C)c4oc3c(cc(cc3c4)[N+]([O-])=O)c5cccc(C#N)c5
SMILES_CANONICAL	CACTVS	3.341	Cn1cncc1[C@](O)(c2oc3c(c2)cc(cc3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C#N
SMILES	CACTVS	3.341	Cn1cncc1[C](O)(c2oc3c(c2)cc(cc3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cncc1[C@@](c2ccc(cc2)C#N)(c3cc4cc(cc(c4o3)c5cccc(c5)C#N)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	1.5.0	Cn1cncc1C(c2ccc(cc2)C#N)(c3cc4cc(cc(c4o3)c5cccc(c5)C#N)[N+](=O)[O-])O
InChI	InChI	1.03	InChI=1S/C27H17N5O4/c1-31-16-30-15-24(31)27(33,21-7-5-17(13-28)6-8-21)25-11-20-10-22(32(34)35)12-23(26(20)36-25)19-4-2-3-18(9-19)14-29/h2-12,15-16,33H,1H3/t27-/m0/s1
InChIKey	InChI	1.03	NYEPLLLECMESPU-MHZLTWQESA-N

224572

數據於2024-09-04公開中

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