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

UNM

Summary

Name:	7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid
Formula:	C15 H17 Br N2 O3
Formal charge:	0
Formula weight:	353.211 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid
OpenEye OEToolkits	1.7.0	7-[(4-azanylcyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2oc1c(cc(Br)cc1c2)NC3CCC(N)CC3
SMILES_CANONICAL	CACTVS	3.370	N[C@@H]1CC[C@@H](CC1)Nc2cc(Br)cc3cc(oc23)C(O)=O
SMILES	CACTVS	3.370	N[CH]1CC[CH](CC1)Nc2cc(Br)cc3cc(oc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1c2cc(oc2c(cc1Br)NC3CCC(CC3)N)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	c1c2cc(oc2c(cc1Br)NC3CCC(CC3)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11+
InChIKey	InChI	1.03	BLBAWGODFTZAEY-PHIMTYICSA-N

246704

PDB entries from 2025-12-24

PDB statistics

PDBj update info

Contact PDBj

numon