SEQ2FUN

BioLiP

PDB CCD ID: V9F
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N5 O6
InChI: InChI=1S/C29H33N5O6/c1-29-18-33(28(37)31(2)27(29)36)17-24-25(29)22-15-21(40-14-11-32-9-12-39-13-10-32)7-8-23(22)34(24)16-19-3-5-20(6-4-19)26(35)30-38/h3-8,15,38H,9-14,16-18H2,1-2H3,(H,30,35)/t29-/m1/s1
InChIKey: OKUHUZQAZMDBHT-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)[N]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5ccc(OCCN6CCOCC6)cc5c3[C](C)(C2)C1=O
CACTVS 3.385CN1C(=O)[N@@]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5ccc(OCCN6CCOCC6)cc5c3[C@@](C)(C2)C1=O
OpenEye OEToolkits 2.0.7C[C@@]12CN(Cc3c1c4cc(ccc4n3Cc5ccc(cc5)C(=O)NO)OCCN6CCOCC6)C(=O)N(C2=O)C
OpenEye OEToolkits 2.0.7CC12CN(Cc3c1c4cc(ccc4n3Cc5ccc(cc5)C(=O)NO)OCCN6CCOCC6)C(=O)N(C2=O)C
Name:Marbostat 200
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).