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BioLiP

PDB CCD ID: 3JV
Number of entries in BioLiP: 4
Chemical formula: C22 H29 N3 O3 S
InChI: InChI=1S/C22H29N3O3S/c1-14-7-15(5-6-17(14)19-11-23-13-29-19)10-24-21(28)18-8-16(26)12-25(18)20(27)9-22(2,3)4/h5-7,11,13,16,18,26H,8-10,12H2,1-4H3,(H,24,28)/t16-,18+/m1/s1
InChIKey: QBAUKFDDQIMOAJ-AEFFLSMTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3
OpenEye OEToolkits 1.9.2Cc1cc(ccc1c2cncs2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O
OpenEye OEToolkits 1.9.2Cc1cc(ccc1c2cncs2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O
CACTVS 3.385Cc1cc(CNC(=O)[CH]2C[CH](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3
ACDLabs 12.01O=C(N1CC(O)CC1C(=O)NCc3cc(c(c2scnc2)cc3)C)CC(C)(C)C
Name:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
ChEMBL: CHEMBL3344080
ZINC: ZINC000098208456
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).
  • 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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