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

K8Q

Summary

Name:	4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide
Formula:	C19 H18 Br I N4 O2
Formal charge:	0
Formula weight:	541.18 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H18BrIN4O2/c20-15-2-1-3-16-17(15)23-19(27)25(16)14-8-10-24(11-9-14)18(26)22-13-6-4-12(21)5-7-13/h1-7,14H,8-11H2,(H,22,26)(H,23,27)
InChIKey	InChI	1.03	FZLKVWWPFOLPKF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
SMILES	CACTVS	3.385	Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon