SEQ2FUN

BioLiP

PDB CCD ID: FNH
Number of entries in BioLiP: 1
Chemical formula: C41 H55 N5 O8
InChI: InChI=1S/C41H55N5O8/c1-2-15-31(37(49)40(52)42-26-34(48)46-36(41(53)54)30-21-11-7-12-22-30)43-38(50)32-25-28-18-14-17-27(24-28)16-8-4-3-5-13-23-33(47)45-35(39(51)44-32)29-19-9-6-10-20-29/h7,11-12,14,17-18,21-22,24,29,31-32,35-36H,2-6,8-10,13,15-16,19-20,23,25-26H2,1H3,(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,48)(H,53,54)/t31-,32-,35-,36+/m0/s1
InChIKey: MRGBFMHIJSOQIX-IMJQVECRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)NC(=O)C2Cc3cccc(c3)CCCCCCCC(=O)NC(C(=O)N2)C4CCCCC4
OpenEye OEToolkits 1.5.0CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)[C@@H]2Cc3cccc(c3)CCCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
CACTVS 3.341CCC[CH](NC(=O)[CH]1Cc2cccc(CCCCCCCC(=O)N[CH](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4
CACTVS 3.341CCC[C@H](NC(=O)[C@@H]1Cc2cccc(CCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@@H](C(O)=O)c4ccccc4
ACDLabs 10.04O=C(O)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C3NC(=O)C(NC(=O)CCCCCCCc2cccc(c2)C3)C4CCCCC4)CCC
Name:(2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID
ZINC: ZINC000058633216
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).