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BioLiP Library

PDB CCD ID: A1AC4
Number of entries in BioLiP: 2
Chemical formula: C32 H47 N5 O6 S
InChI: InChI=1S/C32H47N5O6S/c1-21(43-16-22-7-5-4-6-8-22)26(30(41)35-9-11-42-12-10-35)34-27(38)24-15-36(29(40)25-14-33-20-44-25)17-32(24)18-37(19-32)28(39)23-13-31(23,2)3/h14,20-24,26H,4-13,15-19H2,1-3H3,(H,34,38)/t21-,23-,24?,26+/m1/s1
InChIKey: NGKYDOYICDCFRF-NZMKUBJDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CC2(CN(C2)C(=O)C2CC2(C)C)C(C1)C(=O)NC(C(=O)N1CCOCC1)C(C)OCC1CCCCC1)c1cncs1
OpenEye OEToolkits 2.0.7CC(C(C(=O)N1CCOCC1)NC(=O)C2CN(CC23CN(C3)C(=O)C4CC4(C)C)C(=O)c5cncs5)OCC6CCCCC6
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N1CCOCC1)NC(=O)[C@@H]2CN(CC23CN(C3)C(=O)[C@H]4CC4(C)C)C(=O)c5cncs5)OCC6CCCCC6
CACTVS 3.385C[CH](OCC1CCCCC1)[CH](NC(=O)[CH]2CN(CC23CN(C3)C(=O)[CH]4CC4(C)C)C(=O)c5scnc5)C(=O)N6CCOCC6
CACTVS 3.385C[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]2CN(CC23CN(C3)C(=O)[C@H]4CC4(C)C)C(=O)c5scnc5)C(=O)N6CCOCC6
Name:(8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide
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)(download the PDF file).
  • 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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