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E

Summary
Name:N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA HYDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
Formula:C30 H28 N5 O9 P
Formal charge:0
Formula weight:633.545 Da
Component type:DNA LINKING

Chemical Identifiers

ProgramVersionName
ACDLabs10.042'-deoxy-N-[(7S,8R,9S,10R)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits1.5.0[(2R,3S,5R)-3-hydroxy-5-[6-[[(7S,8R,9S,10R)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(O)(O)OCC8OC(n2cnc1c(ncnc12)NC5c4c7c3c6c(ccc3cc4C(O)C(O)C5O)cccc6cc7)CC8O
SMILES_CANONICALCACTVS3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N[C@H]4[C@H](O)[C@H](O)[C@@H](O)c5cc6ccc7cccc8ccc(c45)c6c78)ncnc23
SMILESCACTVS3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N[CH]4[CH](O)[CH](O)[CH](O)c5cc6ccc7cccc8ccc(c45)c6c78)ncnc23
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C@H]([C@@H]([C@@H]([C@H]4O)O)O)Nc6c7c(ncn6)n(cn7)[C@H]8C[C@@H]([C@H](O8)COP(=O)(O)O)O
SMILESOpenEye OEToolkits1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(C4O)O)O)Nc6c7c(ncn6)n(cn7)C8CC(C(O8)COP(=O)(O)O)O
InChIInChI1.03InChI=1S/C30H28N5O9P/c36-18-9-20(44-19(18)10-43-45(40,41)42)35-12-33-25-29(31-11-32-30(25)35)34-24-23-16-7-6-14-3-1-2-13-4-5-15(22(16)21(13)14)8-17(23)26(37)28(39)27(24)38/h1-8,11-12,18-20,24,26-28,36-39H,9-10H2,(H,31,32,34)(H2,40,41,42)/t18-,19+,20+,24+,26-,27-,28+/m0/s1
InChIKeyInChI1.03PCKWPNBFFBGKTM-CYWHKOSGSA-N

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PDB entries from 2024-03-27

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