SEQ2FUN

BioLiP

PDB CCD ID: A1BMU
Number of entries in BioLiP: 2
Chemical formula: C33 H37 F4 N5 O5 S
InChI: InChI=1S/C33H37F4N5O5S/c1-32(2,3)26(41-31(47)33(35,36)37)30(46)42-16-19-13-20(34)11-10-17(19)15-23(42)28(45)39-22(14-18-7-6-12-38-27(18)44)25(43)29-40-21-8-4-5-9-24(21)48-29/h4-5,8-11,13,18,22-23,25-26,43H,6-7,12,14-16H2,1-3H3,(H,38,44)(H,39,45)(H,41,47)/t18-,22-,23-,25-,26+/m0/s1
InChIKey: OPEOCXRIOYYAID-OKGCJIDBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)(C)[C@@H](C(=O)N1Cc2cc(ccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](c4nc5ccccc5s4)O)F)NC(=O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CC(C)(C)C(C(=O)N1Cc2cc(ccc2CC1C(=O)NC(CC3CCCNC3=O)C(c4nc5ccccc5s4)O)F)NC(=O)C(F)(F)F
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1Cc2cc(F)ccc2C[CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH](O)c4sc5ccccc5n4
CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2cc(F)ccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@H](O)c4sc5ccccc5n4
ACDLabs 14.52FC(F)(F)C(=O)NC(C(=O)N1Cc2cc(F)ccc2CC1C(=O)NC(CC1CCCNC1=O)C(O)c1nc2ccccc2s1)C(C)(C)C
Name:(3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-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).