SEQ2FUN

BioLiP

PDB CCD ID: A1ASA
Number of entries in BioLiP: 1
Chemical formula: C27 H31 F4 N5 O3
InChI: InChI=1S/C27H31F4N5O3/c1-25(2,3)21(35-24(39)27(29,30)31)23(38)36-12-17-19(26(17,4)5)20(36)22(37)34-18(9-32)16-11-33-10-13-8-14(28)6-7-15(13)16/h6-11,17-21,32H,12H2,1-5H3,(H,34,37)(H,35,39)/b32-9+/t17-,18-,19-,20-,21+/m0/s1
InChIKey: LPNWBBGLZQWXEM-YARYPQEGSA-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]1C(=O)N[C@H](C=N)c3cncc4cc(F)ccc34)C2(C)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(C=N)c3cncc4cc(F)ccc43)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(C=N)c3cncc4c3ccc(c4)F)C
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C=N)c3cncc4cc(F)ccc34)C2(C)C
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](c1cncc2c1ccc(c2)F)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F
Name:(1R,2S,5R)-N-[(1R)-1-(7-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-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).