BioLiP

PDB

BioLiP

PDB CCD ID:

UNM

Number of entries in BioLiP:

Chemical formula:

C15 H17 Br N2 O3

InChI:

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:

BLBAWGODFTZAEY-PHIMTYICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1c2cc(oc2c(cc1Br)NC3CCC(CC3)N)C(=O)O
ACDLabs 12.01	O=C(O)c2oc1c(cc(Br)cc1c2)NC3CCC(N)CC3
CACTVS 3.370	N[CH]1CC[CH](CC1)Nc2cc(Br)cc3cc(oc23)C(O)=O
CACTVS 3.370	N[C@@H]1CC[C@@H](CC1)Nc2cc(Br)cc3cc(oc23)C(O)=O

Name:

7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid

ChEMBL:

CHEMBL1782530

ZINC:

ZINC000101419217

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).