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BioLiP

PDB CCD ID: 3JK
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(ocn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O
CACTVS 3.385Cc1ncoc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)CC(C)(C)C)cc2
CACTVS 3.385Cc1ncoc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2
OpenEye OEToolkits 1.9.2Cc1c(ocn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O
ACDLabs 12.01O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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