ISDA: 9TPH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JXR

IUPAC Name: Molecular tweezer (BIRC5)

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=[PH](OCCc1c[nH]nn1)Oc1c2c(cc3c1[C@H]1C[C@@H]3c3cc4c(cc31)[C@H]1C[C@@H]4c3ccccc31)[C@H]1C[C@@H]2c2cc3c(cc21)[C@H]1C[C@@H]3c2ccccc21

InChI: InChI=1S/C46H36N3O3P/c50-53(51-10-9-21-20-47-49-48-21)52-46-44-40-17-38(34-13-30-26-11-28(32(30)15-36(34)40)24-7-3-1-5-22(24)26)42(44)19-43-39-18-41(45(43)46)37-16-33-29-12-27(31(33)14-35(37)39)23-6-2-4-8-25(23)29/h1-8,13-16,19-20,26-29,38-41,53H,9-12,17-18H2,(H,47,48,49)/t26-,27+,28+,29-,38-,39+,40+,41-

InChI Key: IZOYXCPLLVWOMB-LKPYISKYSA-N

Physiochemical Descriptor:

Formula: C46 H37 N3 O8 P2

Molecular weight: 821.749

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 11

Heavy Atoms: 59

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C46H37N3O8P2/c50-58(51,52)56-45-41-37-17-39(35-15-31-27-11-25(29(31)13-33(35)37)21-5-1-3-7-23(21)27)43(41)46(57-59(53,54)55-10-9-20-19-47-49-48-20)44-40-18-38(42(44)45)34-14-30-26-12-28(32(30)16-36(34)40)24-8-4-2-6-22(24)26/h1-8,13-16,19,25-28,37-40H,9-12,17-18H2,(H,53,54)(H,47,48,49)(H2,50,51,52)/t25-,26+,27+,28-,37-,38+,39+,40-
InChIKey	InChI	1.06	OYYLUBBHXQDOBF-KIGRTTCNSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)Oc1c2[C@H]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c5cc34)c2c(O[P](O)(=O)OCCc8c[nH]nn8)c9[C@H]%10C[C@H](c%11cc%12[C@@H]%13C[C@@H](c%14ccccc%13%14)c%12cc%10%11)c19
SMILES	CACTVS	3.385	O[P](O)(=O)Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(=O)OCCc8c[nH]nn8)c9[CH]%10C[CH](c%11cc%12[CH]%13C[CH](c%14ccccc%13%14)c%12cc%10%11)c19
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)[C@H]3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c(c8c(c7OP(=O)(O)O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H]1C[C@H]2c2c1cccc2)OP(=O)(O)OCCc1c[nH]nn1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c8c(c7OP(=O)(O)O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)OP(=O)(O)OCCc1c[nH]nn1

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