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BioLiP

PDB CCD ID: FAJ
Number of entries in BioLiP: 2
Chemical formula: C36 H43 N9 O16 P2
InChI: InChI=1S/C36H43N9O16P2/c1-16-8-20-21(9-17(16)2)45-25(48)10-19(18-6-4-3-5-7-18)36(45)33(41-35(53)42-34(36)52)43(20)11-22(46)27(49)23(47)12-58-62(54,55)61-63(56,57)59-13-24-28(50)29(51)32(60-24)44-15-40-26-30(37)38-14-39-31(26)44/h3-9,14-15,19,22-25,27-29,32,46-51H,10-13H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H,42,52,53)/t19-,22+,23-,24-,25-,27+,28-,29-,32-,36+/m1/s1
InChIKey: ILGFMEOMSHHKRB-LHVNJQMSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8ccccc8
ACDLabs 12.01O=C4NC(=O)N=C5N(c1cc(c(cc1N3C(O)CC(c2ccccc2)C345)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccccc8)O
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)N3[C@@H](C[C@@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccccc8)O
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8ccccc8
Name:FAD-trans-2-Phenylcyclopropylamine Adduct;
FAD-PCPA Adduct
ZINC: ZINC000263620555
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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