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Summary Geometry Related PDB entries

J6I

Summary

Name:	2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile
Formula:	C16 H15 N3 O
Formal charge:	0
Formula weight:	265.31 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile
OpenEye OEToolkits	2.0.7	2-azanyl-4-[(1~{S})-cyclohex-2-en-1-yl]oxy-quinoline-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(OC2C=CCCC2)c2ccccc2nc1N
InChI	InChI	1.03	InChI=1S/C16H15N3O/c17-10-13-15(20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(13)18/h2,4-6,8-9,11H,1,3,7H2,(H2,18,19)/t11-/m1/s1
InChIKey	InChI	1.03	QSUVASQKOYGTCC-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2ccccc2c(O[C@H]3CCCC=C3)c1C#N
SMILES	CACTVS	3.385	Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c(c(n2)N)C#N)O[C@H]3CCCC=C3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c(c(n2)N)C#N)OC3CCCC=C3

223532

數據於2024-08-07公開中

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