BioLiP

PDB

BioLiP

PDB CCD ID:

XMN

Number of entries in BioLiP:

Chemical formula:

C22 H24 F N3 O4

InChI:

InChI=1S/C22H24FN3O4/c1-11(2)14-4-3-5-15-18(20(22(29)30)26-19(14)15)12-6-7-13(16(23)8-12)9-25-21(28)17(24)10-27/h3-8,11,17,26-27H,9-10,24H2,1-2H3,(H,25,28)(H,29,30)/t17-/m0/s1

InChIKey:

BNXITUVWUNJYBN-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=O)[C@H](CO)N)C(=O)O
CACTVS 3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[C@@H](N)CO)c(F)c3
OpenEye OEToolkits 2.0.7	CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=O)C(CO)N)C(=O)O
CACTVS 3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[CH](N)CO)c(F)c3

Name:

3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid

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).