BioLiP

PDB

BioLiP

PDB CCD ID:

A1AV5

Number of entries in BioLiP:

Chemical formula:

C22 H28 N4 O5

InChI:

InChI=1S/C22H28N4O5/c1-13(2)7-18(21(28)24-14(10-27)8-15-11-31-12-23-15)26-22(29)19-9-16-17(25-19)5-4-6-20(16)30-3/h4-6,9,11-14,18,25,27H,7-8,10H2,1-3H3,(H,24,28)(H,26,29)/t14-,18-/m0/s1

InChIKey:

JODVTPBBFRHZCY-KSSFIOAISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](Cc1cocn1)CO)NC(=O)c2cc3c([nH]2)cccc3OC
CACTVS 3.385	COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)Cc3cocn3
ACDLabs 12.01	COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1cocn1)CO
CACTVS 3.385	COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc3cocn3
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(Cc1cocn1)CO)NC(=O)c2cc3c([nH]2)cccc3OC

Name:

N-[(2S)-1-{[(2S)-1-hydroxy-3-(1,3-oxazol-4-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

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).