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BioLiP

PDB CCD ID: GR8
Number of entries in BioLiP: 2
Chemical formula: C34 H42 F2 N4 O7 S2
InChI: InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1
InChIKey: NIZKZMLJMFCQSW-FQOBIZQLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01s1c3c(nc1NC2CC2)ccc(c3)S(=O)(=O)N(CC(C(Cc4cc(F)cc(c4)F)NC(=O)OC5CC7C6C5CCOC6OC7)O)CC(C)C
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@@H]2C[C@@H]3CO[C@H]4[C@@H]3[C@@H]2CCO4)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CC3COC4C3C2CCO4)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4OCC[C@H]2[C@H]34)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2C[CH]3CO[CH]4OCC[CH]2[CH]34)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
Name:
ChEMBL: CHEMBL4214453
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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