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Summary Geometry Related PDB entries

R02

Summary

Name:	{4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
Formula:	C24 H26 Br N O2
Formal charge:	0
Formula weight:	440.373 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4-bromophenyl)(4-{[(1S,2S)-2-{[cyclopropyl(prop-2-en-1-yl)amino]methyl}cyclopropyl]methoxy}phenyl)methanone
OpenEye OEToolkits	1.5.0	(4-bromophenyl)-[4-[[(1S,2S)-2-[(cyclopropyl-prop-2-enyl-amino)methyl]cyclopropyl]methoxy]phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(cc1)C(=O)c4ccc(OCC2CC2CN(C\C=C)C3CC3)cc4
SMILES_CANONICAL	CACTVS	3.341	Brc1ccc(cc1)C(=O)c2ccc(OC[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2
SMILES	CACTVS	3.341	Brc1ccc(cc1)C(=O)c2ccc(OC[CH]3C[CH]3CN(CC=C)C4CC4)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C=CC[N@@](C[C@H]1C[C@@H]1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4
SMILES	OpenEye OEToolkits	1.5.0	C=CCN(CC1CC1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4
InChI	InChI	1.03	InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
InChIKey	InChI	1.03	ICPGWJRDLWZVKA-WOJBJXKFSA-N

224931

PDB entries from 2024-09-11

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