Structural Complex
Chemical ID: A1CTG
IUPAC Name: [(2Z,3aS,4R,6Z,7R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl benzoate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: N=C1N[C@H]2[C@H](COC(=O)c3ccccc3)NC(=N)N3CCC[C@]23N1
InChI: InChI=1S/C16H20N6O2/c17-14-20-12-11(9-24-13(23)10-5-2-1-3-6-10)19-15(18)22-8-4-7-16(12,22)21-14/h1-3,5-6,11-12H,4,7-9H2,(H2,18,19)(H3,17,20,21)/t11-,12-,16+/m0/s1
InChI Key: FLHDSWKCOCPESA-MQIPJXDCSA-N
Physiochemical Descriptor:
Formula: C16 H20 N6 O4
Molecular weight: 360.368
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 7
Rotatable Bonds: 5
Heavy Atoms: 26
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(2Z,3aS,4R,6Z,7R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl benzoate
OpenEye OEToolkits 3.1.0.0 [(3~{a}~{S},4~{R},10~{a}~{S})-2,6-bis(azanylidene)-10,10-bis(oxidanyl)-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-4-yl]methyl benzoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 N=C1NC(COC(=O)c2ccccc2)C2NC(=N)NC22N1CCC2(O)O
InChI InChI 1.06 InChI=1S/C16H20N6O4/c17-13-20-11-10(8-26-12(23)9-4-2-1-3-5-9)19-14(18)22-7-6-15(24,25)16(11,22)21-13/h1-5,10-11,24-25H,6-8H2,(H2,18,19)(H3,17,20,21)/t10-,11-,16-/m0/s1
InChIKey InChI 1.06 DNKMSIYVQXSQTQ-MMPTUQATSA-N
SMILES_CANONICAL CACTVS 3.385 OC1(O)CCN2C(=N)N[C@@H](COC(=O)c3ccccc3)[C@@H]4NC(=N)N[C@]124
SMILES CACTVS 3.385 OC1(O)CCN2C(=N)N[CH](COC(=O)c3ccccc3)[CH]4NC(=N)N[C]124
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C@]2(N1)C(CC3)(O)O)COC(=O)c4ccccc4
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)C(=O)OCC2C3C4(C(CCN4C(=N)N2)(O)O)NC(=N)N3
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