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BioLiP

PDB CCD ID: 3JT
Number of entries in BioLiP: 4
Chemical formula: C21 H27 N3 O3 S
InChI: InChI=1S/C21H27N3O3S/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: ZFCSIIZHOAAIJZ-SJORKVTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3
OpenEye OEToolkits 1.9.2CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cncs3)O
CACTVS 3.385CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3
ACDLabs 12.01O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2)cc3)CC(C)(C)C
OpenEye OEToolkits 1.9.2CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cncs3)O
Name:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
ChEMBL: CHEMBL3344078
ZINC: ZINC000098208454
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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