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Summary Geometry Related PDB entries

R03

Summary

Name:	ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]OXY}HEXYL)-N-METHYLAMINE
Formula:	C24 H30 Br N3 O
Formal charge:	0
Formula weight:	456.419 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
OpenEye OEToolkits	1.5.0	6-[3-(4-bromophenyl)-1-methyl-indazol-6-yl]oxy-N-methyl-N-prop-2-enyl-hexan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3ccc(c2nn(c1cc(OCCCCCCN(C\C=C)C)ccc12)C)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(CCCCCCOc1ccc2c(c1)n(C)nc2c3ccc(Br)cc3)CC=C
SMILES	CACTVS	3.341	CN(CCCCCCOc1ccc2c(c1)n(C)nc2c3ccc(Br)cc3)CC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1c2cc(ccc2c(n1)c3ccc(cc3)Br)OCCCCCC[N@](C)CC=C
SMILES	OpenEye OEToolkits	1.5.0	Cn1c2cc(ccc2c(n1)c3ccc(cc3)Br)OCCCCCCN(C)CC=C
InChI	InChI	1.03	InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
InChIKey	InChI	1.03	FNZKIJOTNKEJBF-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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