BioLiP

PDB

BioLiP

PDB CCD ID:

A1CH4

Number of entries in BioLiP:

Chemical formula:

C27 H25 F2 N3 O4

InChI:

InChI=1S/C27H25F2N3O4/c1-32(20-3-6-22(36-2)7-4-20)27(35)25(11-16-9-18(28)13-19(29)10-16)31-26(34)12-17-15-30-24-8-5-21(33)14-23(17)24/h3-10,13-15,25,30,33H,11-12H2,1-2H3,(H,31,34)/t25-/m0/s1

InChIKey:

SNPJVLHULLMEKE-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN(c1ccc(cc1)OC)C(=O)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O
OpenEye OEToolkits 3.1.0.0	CN(c1ccc(cc1)OC)C(=O)C(Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O
CACTVS 3.385	COc1ccc(cc1)N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34
CACTVS 3.385	COc1ccc(cc1)N(C)C(=O)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34
ACDLabs 14.52	COc1ccc(cc1)N(C)C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)Cc1c[NH]c2ccc(O)cc21

Name:

3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide

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).