BioLiP

PDB

BioLiP

PDB CCD ID:

YTG

Number of entries in BioLiP:

Chemical formula:

C26 H24 Cl N3 O3

InChI:

InChI=1S/C26H24ClN3O3/c1-30(20-9-7-19(27)8-10-20)26(33)24(13-17-5-3-2-4-6-17)29-25(32)14-18-16-28-23-12-11-21(31)15-22(18)23/h2-12,15-16,24,28,31H,13-14H2,1H3,(H,29,32)/t24-/m0/s1

InChIKey:

NPICZGLGMXHEPY-DEOSSOPVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)cc4
CACTVS 3.385	CN(C(=O)[CH](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	CN(c1ccc(cc1)Cl)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O
OpenEye OEToolkits 2.0.7	CN(c1ccc(cc1)Cl)C(=O)C(Cc2ccccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O
ACDLabs 12.01	Clc1ccc(cc1)N(C)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21

Name:

N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-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).