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

JZJ

Summary

Name:	(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
Formula:	C18 H16 Br N3
Formal charge:	0
Formula weight:	354.244 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
OpenEye OEToolkits	1.6.1	(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Brc1ccc(cc1)c2nc(nc2)C4NCc3ccccc3C4
SMILES_CANONICAL	CACTVS	3.352	Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4CN3
SMILES	CACTVS	3.352	Brc1ccc(cc1)c2c[nH]c(n2)[CH]3Cc4ccccc4CN3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)C[C@H](NC2)c3[nH]cc(n3)c4ccc(cc4)Br
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)CC(NC2)c3[nH]cc(n3)c4ccc(cc4)Br
InChI	InChI	1.03	InChI=1S/C18H16BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,11,16,20H,9-10H2,(H,21,22)/t16-/m0/s1
InChIKey	InChI	1.03	ZBOUSWQJXIKQSX-INIZCTEOSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon