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Summary Geometry Related PDB entries

R04

Summary

Name:	(2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE
Formula:	C22 H23 Br F N3 O
Formal charge:	0
Formula weight:	444.34 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine
OpenEye OEToolkits	1.5.0	(E)-4-[3-(4-bromophenyl)-5-fluoro-1-methyl-indazol-6-yl]oxy-N-methyl-N-prop-2-enyl-but-2-en-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3ccc(c2nn(c1cc(OC/C=C/CN(C\C=C)C)c(F)cc12)C)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(CC=C)C\C=C\COc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F
SMILES	CACTVS	3.341	CN(CC=C)CC=CCOc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OC\C=C\C[N@](C)CC=C
SMILES	OpenEye OEToolkits	1.5.0	Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OCC=CCN(C)CC=C
InChI	InChI	1.03	InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
InChIKey	InChI	1.03	YDWPQZUWZDRRSE-AATRIKPKSA-N

222415

건을2024-07-10부터공개중

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