BioLiP

PDB

BioLiP

PDB CCD ID:

ML4

Number of entries in BioLiP:

Chemical formula:

C27 H26 N4 O2

InChI:

InChI=1S/C27H26N4O2/c1-18-6-2-4-8-22(18)23-9-5-3-7-21(23)15-30-26-17-29-25(16-31-26)20-12-10-19(11-13-20)14-24(28)27(32)33/h2-13,16-17,24H,14-15,28H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1

InChIKey:

LQRILFQFPLOLRC-DEOSSOPVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(cc4)C[C@@H](C(=O)O)N
CACTVS 3.341	Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(C[CH](N)C(O)=O)cc4
CACTVS 3.341	Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(C[C@H](N)C(O)=O)cc4
ACDLabs 10.04	O=C(O)C(N)Cc4ccc(c1ncc(nc1)NCc2ccccc2c3ccccc3C)cc4
OpenEye OEToolkits 1.5.0	Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(cc4)CC(C(=O)O)N

Name:

4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine;
(S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-amino]-pyrazin-2-yl}-phenyl)-propionic acid

ChEMBL:

CHEMBL470083

ZINC:

ZINC000040895771

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).