BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8P

Number of entries in BioLiP:

Chemical formula:

C26 H27 Cl N4 O4

InChI:

InChI=1S/C26H27ClN4O4/c1-2-34-26(33)24-22(35-14-30-24)13-29-25(32)23(18-7-17(15-3-4-15)8-20(27)9-18)31-21-6-5-16-11-28-12-19(16)10-21/h5-10,14-15,23,28,31H,2-4,11-13H2,1H3,(H,29,32)/t23-/m1/s1

InChIKey:

FRLHDUHTLWZTQY-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1ncoc1CNC(=O)[CH](Nc2ccc3CNCc3c2)c4cc(Cl)cc(c4)C5CC5
OpenEye OEToolkits 3.1.0.0	CCOC(=O)c1c(ocn1)CNC(=O)C(c2cc(cc(c2)Cl)C3CC3)Nc4ccc5c(c4)CNC5
CACTVS 3.385	CCOC(=O)c1ncoc1CNC(=O)[C@H](Nc2ccc3CNCc3c2)c4cc(Cl)cc(c4)C5CC5
OpenEye OEToolkits 3.1.0.0	CCOC(=O)c1c(ocn1)CNC(=O)[C@@H](c2cc(cc(c2)Cl)C3CC3)Nc4ccc5c(c4)CNC5
ACDLabs 14.52	CCOC(=O)c1ncoc1CNC(=O)C(Nc1cc2CNCc2cc1)c1cc(cc(Cl)c1)C1CC1

Name:

ethyl 5-[({(2R)-2-(3-chloro-5-cyclopropylphenyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetyl}amino)methyl]-1,3-oxazole-4-carboxylate

ChEMBL:

CHEMBL5605344

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).