FAJ

FAD-trans-2-Phenylcyclopropylamine Adduct

Created:	2013-03-15
Last modified:	2020-06-05

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2 entries where FAJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	106
Chiral Atom Count	10
Bond Count	113
Aromatic Bond Count	22

2D diagram of FAJ

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Chemical Component Summary
Name	FAD-trans-2-Phenylcyclopropylamine Adduct
Synonyms	FAD-PCPA Adduct
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₆ H₄₃ N₉ O₁₆ P₂
Molecular Weight	919.725
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=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
SMILES	CACTVS	3.385	Cc1cc2N(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
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc2c(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
Canonical SMILES	CACTVS	3.385	Cc1cc2N(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
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cc2c(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
InChI	InChI	1.03	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	InChI	1.03	ILGFMEOMSHHKRB-LHVNJQMSSA-N

Related Resource References

Resource Name	Reference
PubChem	16750117

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.