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Summary Geometry Related PDB entries

8T8

Summary

Name:	(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine
Formula:	C20 H18 Br F3 N2 O
Formal charge:	0
Formula weight:	439.269 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-17-3-1-2-16-15-9-8-14(27-20(22,23)24)10-18(15)26-19(16)17/h4-10,17,25-26H,1-3,11H2/t17-/m0/s1
InChIKey	InChI	1.03	YDUCOWUNUQZJIA-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)Oc1ccc2c([nH]c3[C@H](CCCc23)NCc4ccc(Br)cc4)c1
SMILES	CACTVS	3.385	FC(F)(F)Oc1ccc2c([nH]c3[CH](CCCc23)NCc4ccc(Br)cc4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1CN[C@H]2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CNC2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br

223532

數據於2024-08-07公開中

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