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BioLiP

PDB CCD ID: E9D
Number of entries in BioLiP: 5
Chemical formula: C51 H48 Cl F N8 O7
InChI: InChI=1S/C51H48ClFN8O7/c1-58(2)32-13-17-36-42(27-32)68-43-28-33(59(3)4)14-18-37(43)45(36)38-25-30(11-15-34(38)50(64)65)49(63)55-20-8-10-44(62)61-23-21-60(22-24-61)29-41-46(51(66)67-5)47(35-16-12-31(53)26-39(35)52)57-48(56-41)40-9-6-7-19-54-40/h6-7,9,11-19,25-28H,8,10,20-24,29H2,1-5H3,(H-,55,63,64,65)
InChIKey: PZTNESDVJNEZKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)c1c(nc(nc1CN1CCN(CC1)C(=O)CCCNC(=O)c1cc(C=2c3ccc(cc3OC3=CC(\C=CC=23)=[N+](/C)C)N(C)C)c(cc1)C([O-])=O)c1ccccn1)c1ccc(F)cc1Cl
OpenEye OEToolkits 2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)[O-])C(=O)NCCCC(=O)N5CCN(CC5)Cc6c(c(nc(n6)c7ccccn7)c8ccc(cc8Cl)F)C(=O)OC
CACTVS 3.385COC(=O)c1c(CN2CCN(CC2)C(=O)CCCNC(=O)c3ccc(C([O-])=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C)nc(nc1c7ccc(F)cc7Cl)c8ccccn8
Name:Heteroaryldihydropyrimidine tetramethylrodamine;
HAP-TAMRA
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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