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BioLiP

PDB CCD ID: 67O
Number of entries in BioLiP: 1
Chemical formula: C30 H30 F N5 O4
InChI: InChI=1S/C30H30FN5O4/c1-16-10-19-4-6-23(16)17(2)15-40-30(39)35-22-12-20(27(37)25(31)13-22)14-36(3)29(38)26(19)34-21-5-7-24-18(11-21)8-9-33-28(24)32/h4-13,17,26,34,37H,14-15H2,1-3H3,(H2,32,33)(H,35,39)/t17-,26+/m0/s1
InChIKey: XABZFDVRWXGDRR-MRDQGFSESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2
OpenEye OEToolkits 2.0.4Cc1cc2ccc1[C@H](COC(=O)Nc3cc(c(c(c3)F)O)CN(C(=O)[C@@H]2Nc4ccc5c(c4)ccnc5N)C)C
CACTVS 3.385C[C@H]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2
ACDLabs 12.01C3(N(C)Cc1cc(cc(c1O)F)NC(OCC(C)c2ccc(cc2C)C3Nc4cc5c(cc4)c(ncc5)N)=O)=O
OpenEye OEToolkits 2.0.4Cc1cc2ccc1C(COC(=O)Nc3cc(c(c(c3)F)O)CN(C(=O)C2Nc4ccc5c(c4)ccnc5N)C)C
Name:(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
ZINC: ZINC000584904918
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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