SEQ2FUN

BioLiP

PDB CCD ID: ITQ
Number of entries in BioLiP: 3
Chemical formula: C28 H28 N4 O3
InChI: InChI=1S/C28H28N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,13,17,20,26,29H,4,6,8,10,12H2,1-3H3/t17-,20-,26-,28+/m1/s1
InChIKey: QHZYTTSLHQFFIQ-FYTWVXJKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C4N=Cc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
CACTVS 3.370CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8CCCCc8n2c7c35
OpenEye OEToolkits 1.7.6CC12C(C(CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC4)NC)OC
CACTVS 3.370CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8CCCCc8n2c7c35
OpenEye OEToolkits 1.7.6C[C@@]12[C@@H]([C@@H](CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC4)NC)OC
Name:1,2,3,4-Tetrahydrogen Staurosporine;
Staurosporine Analogue - AFN941
ZINC: ZINC000034778313
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).