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67O

Summary
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
Formula:C30 H30 F N5 O4
Formal charge:0
Formula weight:543.589 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C3(N(C)Cc1cc(cc(c1O)F)NC(OCC(C)c2ccc(cc2C)C3Nc4cc5c(cc4)c(ncc5)N)=O)=O
InChIInChI1.03InChI=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
InChIKeyInChI1.03XABZFDVRWXGDRR-MRDQGFSESA-N
SMILES_CANONICALCACTVS3.385C[C@H]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2
SMILESCACTVS3.385C[CH]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1cc2ccc1[C@H](COC(=O)Nc3cc(c(c(c3)F)O)CN(C(=O)[C@@H]2Nc4ccc5c(c4)ccnc5N)C)C
SMILESOpenEye OEToolkits2.0.4Cc1cc2ccc1C(COC(=O)Nc3cc(c(c(c3)F)O)CN(C(=O)C2Nc4ccc5c(c4)ccnc5N)C)C

217705

PDB entries from 2024-03-27

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