SEQ2FUN

BioLiP

PDB CCD ID: A1EMZ
Number of entries in BioLiP: 8
Chemical formula: C32 H32 N4 O3
InChI: InChI=1S/C32H32N4O3/c1-6-31(4,5)36-23-14-10-8-12-21(23)32(39)18-25-27(37)34-16-15-30(2,3)26-20(19-11-7-9-13-22(19)33-26)17-24(34)28(38)35(25)29(32)36/h6-17,25,29,33,39H,1,18H2,2-5H3/t25-,29+,32+/m1/s1
InChIKey: XOYCJCSLHCTYSV-ISXOHIFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C=CN2C(=Cc3c1[nH]c4c3cccc4)C(=O)N5C(C2=O)CC6(C5N(c7c6cccc7)C(C)(C)C=C)O)C
CACTVS 3.385CC(C)(C=C)N1[CH]2N3[CH](C[C]2(O)c4ccccc14)C(=O)N5C=CC(C)(C)c6[nH]c7ccccc7c6C=C5C3=O
OpenEye OEToolkits 2.0.7CC1(/C=C\N2/C(=C\c3c1[nH]c4c3cccc4)/C(=O)N5[C@H](C2=O)C[C@]6([C@@H]5N(c7c6cccc7)C(C)(C)C=C)O)C
CACTVS 3.385CC(C)(C=C)N1[C@@H]2N3[C@@H](C[C@]2(O)c4ccccc14)C(=O)N5\C=C/C(C)(C)c6[nH]c7ccccc7c6/C=C5/C3=O
Name:(1Z,4R,12S,14S,17Z)-12-hydroxy-19,19-dimethyl-5-(2-methylbut-3-en-2-yl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-2,15-dione
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).