BioLiP

PDB

BioLiP

PDB CCD ID:

3JG

Number of entries in BioLiP:

Chemical formula:

C21 H27 N3 O4

InChI:

InChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1

InChIKey:

AWAYHHGNFTVEIB-SJORKVTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cnco3)O
OpenEye OEToolkits 1.9.2	CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cnco3)O
CACTVS 3.385	CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3
CACTVS 3.385	CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3
ACDLabs 12.01	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C

Name:

(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide

ChEMBL:

CHEMBL3343404

ZINC:

ZINC000098208448

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).