BioLiP

PDB

BioLiP

PDB CCD ID:

JMX

Number of entries in BioLiP:

Chemical formula:

C19 H19 Br N2 O2

InChI:

InChI=1S/C19H19BrN2O2/c1-21-17(19(23)24)10-14-12-22(18-5-3-2-4-16(14)18)11-13-6-8-15(20)9-7-13/h2-9,12,17,21H,10-11H2,1H3,(H,23,24)/t17-/m0/s1

InChIKey:

GEVMMIKHVGIGMB-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(Cc1cn(c2c1cccc2)Cc3ccc(cc3)Br)C(=O)O
CACTVS 3.385	CN[CH](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C(O)=O
OpenEye OEToolkits 2.0.7	CN[C@@H](Cc1cn(c2c1cccc2)Cc3ccc(cc3)Br)C(=O)O
CACTVS 3.385	CN[C@@H](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C(O)=O

Name:

(2S)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(methylamino)propanoic acid;
SC45647

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).