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BioLiP

PDB CCD ID: 3JS
Number of entries in BioLiP: 4
Chemical formula: C23 H28 N4 O5 S
InChI: InChI=1S/C23H28N4O5S/c1-13-21(33-12-25-13)16-5-3-15(4-6-16)9-24-22(31)19-7-17(29)11-27(19)23(32)20-8-18(30)10-26(20)14(2)28/h3-6,12,17-20,29-30H,7-11H2,1-2H3,(H,24,31)/t17-,18-,19+,20+/m1/s1
InChIKey: CCBNFSALFGXMHG-ZRNYENFQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C4CC(CN4C(=O)C)O)O
CACTVS 3.385CC(=O)N1C[C@H](O)C[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H]4C[C@H](CN4C(=O)C)O)O
CACTVS 3.385CC(=O)N1C[CH](O)C[CH]1C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C
ACDLabs 12.01O=C(N1CC(O)CC1C(=O)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4)C
Name:(4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
ChEMBL: CHEMBL3344085
ZINC: ZINC000098208453
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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