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Summary Geometry Related PDB entries

ROV

Summary

Name:	nevanimibe
Synonyms:	N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea
Formula:	C27 H39 N3 O
Formal charge:	0
Formula weight:	421.618 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea
OpenEye OEToolkits	2.0.7	1-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C)(C)c1c(c(C(C)C)ccc1)NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C
InChI	InChI	1.03	InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
InChIKey	InChI	1.03	PKKNCEXEVUFFFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C
SMILES	CACTVS	3.385	CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)C

222415

数据于2024-07-10公开中

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