SEQ2FUN

BioLiP

PDB CCD ID: A1CHF
Number of entries in BioLiP: 12
Chemical formula: C25 H32 F5 N5 O4
InChI: InChI=1S/C25H32F5N5O4/c1-23(2,3)18(34-22(39)25(28,29)30)21(38)35-10-13-14-4-5-15(24(14,26)27)16(13)17(35)20(37)33-12(9-31)8-11-6-7-32-19(11)36/h4-5,9,11-18,31H,6-8,10H2,1-3H3,(H,32,36)(H,33,37)(H,34,39)/b31-9-/t11-,12+,13+,14-,15+,16+,17-,18+/m0/s1
InChIKey: BVAKDPSOHPXNPO-MPZOXFIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@H]([C@H]3C=C[C@@H]2C3(F)F)[C@H]1C(=O)N[C@H](C[C@@H]4CCNC4=O)C=N
OpenEye OEToolkits 3.1.0.0CC(C)(C)C(C(=O)N1CC2C3C=CC(C2C1C(=O)NC(CC4CCNC4=O)C=N)C3(F)F)NC(=O)C(F)(F)F
ACDLabs 14.52FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(C=N)CC1CCNC1=O)C1C=CC2C1(F)F)C(C)(C)C
OpenEye OEToolkits 3.1.0.0[H]/N=C\[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)[C@@H]4C=C[C@H]3C4(F)F
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]3C=C[CH]2C3(F)F)[CH]1C(=O)N[CH](C[CH]4CCNC4=O)C=N
Name:(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-10,10-difluoro-N-{(1E,2R)-1-imino-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-4-azatricyclo[5.2.1.0~2,6~]decane-3-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).