SEQ2FUN

BioLiP

PDB CCD ID: A1AR6
Number of entries in BioLiP: 1
Chemical formula: C25 H40 F3 N5 O4
InChI: InChI=1S/C25H40F3N5O4/c1-23(2,3)18(32-22(37)25(26,27)28)21(36)33-14-24(8-5-4-6-9-24)12-17(33)20(35)31-16(13-29)11-15-7-10-30-19(15)34/h15-18H,4-14,29H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/t15-,16-,17-,18+/m0/s1
InChIKey: MLNFOXDPMDRARB-XLAORIBOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCCC2)C[CH]1C(=O)N[CH](CN)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CN)NC(=O)C(F)(F)F
ACDLabs 12.01O=C1NCCC1CC(CN)NC(=O)C1CC2(CCCCC2)CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CC2(CCCCC2)CC1C(=O)NC(CC3CCNC3=O)CN)NC(=O)C(F)(F)F
CACTVS 3.385CC(C)(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@H](CN)C[C@@H]3CCNC3=O
Name:(3S)-N-{(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[(2R)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide
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).