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Summary Geometry Related PDB entries

A1AY1

Summary

Name:	N-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-butyl-N-methylurea
Formula:	C13 H22 N2 O
Formal charge:	0
Formula weight:	222.327 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-butyl-N-methylurea
OpenEye OEToolkits	2.0.7	1-[(1~{R},2~{R},4~{R})-2-bicyclo[2.2.1]hept-5-enyl]-3-butyl-1-methyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C(=O)NCCCC)C1CC2C=CC1C2
InChI	InChI	1.06	InChI=1S/C13H22N2O/c1-3-4-7-14-13(16)15(2)12-9-10-5-6-11(12)8-10/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,14,16)/t10-,11?,12?/m1/s1
InChIKey	InChI	1.06	FXSHPYPGPUDCLF-VOMCLLRMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCNC(=O)N(C)[C@@H]1C[C@H]2C[C@@H]1C=C2
SMILES	CACTVS	3.385	CCCCNC(=O)N(C)[CH]1C[CH]2C[CH]1C=C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCNC(=O)N(C)[C@@H]1C[C@H]2C[C@@H]1C=C2
SMILES	OpenEye OEToolkits	2.0.7	CCCCNC(=O)N(C)C1CC2CC1C=C2

250835

PDB entries from 2026-03-18

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