SEQ2FUN

BioLiP

PDB CCD ID: I69
Number of entries in BioLiP: 1
Chemical formula: C25 H43 N5 O5
InChI: InChI=1S/C25H43N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-14-25(8-9-25)12-17(30)20(33)27-16(13-31)11-15-7-10-26-19(15)32/h15-18,31H,7-14H2,1-6H3,(H,26,32)(H,27,33)(H2,28,29,35)/t15-,16-,17-,18+/m0/s1
InChIKey: QPINBLRCPHAOCS-XLAORIBOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C(NC(=O)NC(C)(C)C)C(C)(C)C)N1CC2(CC2)CC1C(=O)NC(CC1CCNC1=O)CO
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO)NC(=O)NC(C)(C)C
CACTVS 3.385CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(C)(C)C
CACTVS 3.385CC(C)(C)NC(=O)N[CH](C(=O)N1CC2(CC2)C[CH]1C(=O)N[CH](CO)C[CH]3CCNC3=O)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CC2(CC2)CC1C(=O)NC(CC3CCNC3=O)CO)NC(=O)NC(C)(C)C
Name:(6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name)
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).