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BioLiP

PDB CCD ID: 3OX
Number of entries in BioLiP: 1
Chemical formula: C37 H48 N4 O7 S
InChI: InChI=1S/C37H48N4O7S/c1-23(2)20-38-37(45)31(24(3)4)19-33(42)32-22-48-21-25-11-10-14-27(15-25)34(26-12-8-7-9-13-26)40-36(44)29-16-28(35(43)39-32)17-30(18-29)41(5)49(6,46)47/h7-18,23-24,31-34,42H,19-22H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)/t31-,32-,33-,34+/m0/s1
InChIKey: NUOROLSRIMMSEX-GZXHTMMISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)[C@H](NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc4)C(C)C
OpenEye OEToolkits 1.7.0CC(C)CNC(=O)[C@@H](C[C@@H]([C@@H]1COCc2cccc(c2)[C@H](NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N1)c4ccccc4)O)C(C)C
CACTVS 3.370CC(C)CNC(=O)[CH](C[CH](O)[CH]1COCc2cccc(c2)[CH](NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc4)C(C)C
OpenEye OEToolkits 1.7.0CC(C)CNC(=O)C(CC(C1COCc2cccc(c2)C(NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N1)c4ccccc4)O)C(C)C
ACDLabs 12.01O=C(NCC(C)C)C(C(C)C)CC(O)C4NC(=O)c1cc(cc(c1)C(=O)NC(c2ccccc2)c3cccc(c3)COC4)N(C)S(=O)(=O)C
Name:
ZINC: ZINC000058632044
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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