BioLiP

PDB

BioLiP

PDB CCD ID:

3JK

Number of entries in BioLiP:

Chemical formula:

C22 H29 N3 O4

InChI:

InChI=1S/C22H29N3O4/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1

InChIKey:

MHBMGYUTFNIVKQ-MSOLQXFVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c(ocn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O
CACTVS 3.385	Cc1ncoc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)CC(C)(C)C)cc2
CACTVS 3.385	Cc1ncoc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2
OpenEye OEToolkits 1.9.2	Cc1c(ocn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O
ACDLabs 12.01	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2C)cc3)CC(C)(C)C

Name:

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

ChEMBL:

CHEMBL3344077

ZINC:

ZINC000098208451

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).