SEQ2FUN

BioLiP

PDB CCD ID: A1CRO
Number of entries in BioLiP: 2
Chemical formula: C39 H54 F3 N5 O8
InChI: InChI=1S/C39H54F3N5O8/c1-6-9-10-11-34(50)43-31(21-35(51)47(7-2)8-3)36(52)44-30(18-25-12-15-27(40)16-13-25)37(53)45-33(19-26-14-17-28(41)20-29(26)42)39(54)38(5,23-49)46-32(22-48)24(4)55-39/h12-17,20,22,24,30-33,46,49,54H,6-11,18-19,21,23H2,1-5H3,(H,43,50)(H,44,52)(H,45,53)/t24-,30-,31+,32+,33-,38-,39-/m0/s1
InChIKey: ASPQIFKELBCQPZ-KCYJHOJCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC(=O)N[CH](CC(=O)N(CC)CC)C(=O)N[CH](Cc1ccc(F)cc1)C(=O)N[CH](Cc2ccc(F)cc2F)[C]3(O)O[CH](C)[CH](N[C]3(C)CO)C=O
CACTVS 3.385CCCCCC(=O)N[C@H](CC(=O)N(CC)CC)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc2ccc(F)cc2F)[C@]3(O)O[C@@H](C)[C@H](N[C@@]3(C)CO)C=O
OpenEye OEToolkits 3.1.0.0CCCCCC(=O)N[C@H](CC(=O)N(CC)CC)C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)N[C@@H](Cc2ccc(cc2F)F)[C@]3([C@](N[C@@H]([C@@H](O3)C)C=O)(C)CO)O
ACDLabs 14.52OC1(OC(C)C(NC1(C)CO)C=O)C(NC(=O)C(Cc1ccc(F)cc1)NC(=O)C(CC(=O)N(CC)CC)NC(=O)CCCCC)Cc1ccc(F)cc1F
OpenEye OEToolkits 3.1.0.0CCCCCC(=O)NC(CC(=O)N(CC)CC)C(=O)NC(Cc1ccc(cc1)F)C(=O)NC(Cc2ccc(cc2F)F)C3(C(NC(C(O3)C)C=O)(C)CO)O
Name:N,N-diethyl-N~2~-hexanoyl-D-asparaginyl-N-{(1S)-2-(2,4-difluorophenyl)-1-[(2S,3S,5S,6S)-5-formyl-2-hydroxy-3-(hydroxymethyl)-3,6-dimethylmorpholin-2-yl]ethyl}-4-fluoro-L-phenylalaninamide
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).