SEQ2FUN

BioLiP

PDB CCD ID: A1C3L
Number of entries in BioLiP: 1
Chemical formula: C34 H38 F3 N5 O5 S
InChI: InChI=1S/C34H38F3N5O5S/c1-33(2,3)27(41-32(47)34(35,36)37)31(46)42-17-22-12-8-7-11-20(22)16-25(42)29(45)39-23(15-21-13-14-38-28(21)44)26(43)30-40-24(18-48-30)19-9-5-4-6-10-19/h4-12,18,21,23,25-27,43H,13-17H2,1-3H3,(H,38,44)(H,39,45)(H,41,47)/t21-,23-,25-,26-,27+/m0/s1
InChIKey: WDWBFOPEPYNLFT-ZNNHMPJGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)(C)[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](c4nc(cs4)c5ccccc5)O)NC(=O)C(F)(F)F
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)c4scc(n4)c5ccccc5
OpenEye OEToolkits 3.1.0.0CC(C)(C)C(C(=O)N1Cc2ccccc2CC1C(=O)NC(CC3CCNC3=O)C(c4nc(cs4)c5ccccc5)O)NC(=O)C(F)(F)F
ACDLabs 14.52OC(c1nc(cs1)c1ccccc1)C(CC1CCNC1=O)NC(=O)C1Cc2ccccc2CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4scc(n4)c5ccccc5
Name:(3S)-N-[(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(4-phenyl-1,3-thiazol-2-yl)propan-2-yl]-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).