SEQ2FUN

BioLiP

PDB CCD ID: A1EQN
Number of entries in BioLiP: 2
Chemical formula: C42 H49 N5 O5
InChI: InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1
InChIKey: FJUKOXWSIGULLE-JVOQCOEYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccccc1)NC(=O)C(CC(=O)N2CCC(CC2)N3CCCCC3)N4C(C(C4=O)N5C(COC5=O)c6ccccc6)C=Cc7ccccc7
CACTVS 3.385C[CH](NC(=O)[CH](CC(=O)N1CCC(CC1)N2CCCCC2)N3[CH](C=Cc4ccccc4)[CH](N5[CH](COC5=O)c6ccccc6)C3=O)c7ccccc7
CACTVS 3.385C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)c6ccccc6)/C=C/c7ccccc7
Name:SRX246
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).