English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

69D

Summary

Name:	(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
Formula:	C20 H21 Br N2 O
Formal charge:	0
Formula weight:	385.298 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
OpenEye OEToolkits	2.0.4	(1~{S})-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3~{H}-2-benzofuran-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)CCCN(C)C
InChI	InChI	1.03	InChI=1S/C20H21BrN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
InChIKey	InChI	1.03	SOYXTZZNZQFLGF-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3
SMILES	CACTVS	3.385	CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br
SMILES	OpenEye OEToolkits	2.0.4	CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br

224931

数据于2024-09-11公开中

PDB statistics

PDBj update info

Contact PDBj

numon