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Summary Geometry Related PDB entries

921

Summary

Name:	N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea
Formula:	C30 H35 N3 O2
Formal charge:	0
Formula weight:	469.618 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea
OpenEye OEToolkits	2.0.6	1-methyl-3-(3-methylbut-2-enyl)-3-(3-phenoxyphenyl)-1-(4-pyridin-4-ylcyclohexyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2CC(c1ccncc1)CCC2N(C(=O)N(C\C=C(\C)C)c4cccc(Oc3ccccc3)c4)C
InChI	InChI	1.03	InChI=1S/C30H35N3O2/c1-23(2)18-21-33(27-8-7-11-29(22-27)35-28-9-5-4-6-10-28)30(34)32(3)26-14-12-24(13-15-26)25-16-19-31-20-17-25/h4-11,16-20,22,24,26H,12-15,21H2,1-3H3/t24-,26-
InChIKey	InChI	1.03	ZAXRBGRMBUAKGI-YOCNBXQISA-N
SMILES_CANONICAL	CACTVS	3.385	CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3
SMILES	CACTVS	3.385	CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=CCN(c1cccc(c1)Oc2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C
SMILES	OpenEye OEToolkits	2.0.6	CC(=CCN(c1cccc(c1)Oc2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C

219140

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