Structural Complex
Chemical ID: A1CTW
IUPAC Name: N-{[(2Z,3aS,4S,6Z,7R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl}benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: N=C1N[C@H]2[C@H](CNC(=O)c3ccccc3)NC(=N)N3CCC[C@]23N1
InChI: InChI=1S/C16H21N7O/c17-14-21-12-11(9-19-13(24)10-5-2-1-3-6-10)20-15(18)23-8-4-7-16(12,23)22-14/h1-3,5-6,11-12H,4,7-9H2,(H2,18,20)(H,19,24)(H3,17,21,22)/t11-,12-,16+/m0/s1
InChI Key: XDYZIDHVTRDLNS-MQIPJXDCSA-N
Physiochemical Descriptor:
Formula: C16 H21 N7 O3
Molecular weight: 359.383
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 8
Rotatable Bonds: 5
Heavy Atoms: 26
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{[(2Z,3aS,4S,6Z,7R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl}benzamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[[(3~{a}~{S},4~{S},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]benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 N=C1NC(CNC(=O)c2ccccc2)C2NC(=N)NC22N1CCC2(O)O
InChI InChI 1.06 InChI=1S/C16H21N7O3/c17-13-21-11-10(8-19-12(24)9-4-2-1-3-5-9)20-14(18)23-7-6-15(25,26)16(11,23)22-13/h1-5,10-11,25-26H,6-8H2,(H2,18,20)(H,19,24)(H3,17,21,22)/t10-,11-,16-/m0/s1
InChIKey InChI 1.06 ACZTTYAVNQAOMZ-MMPTUQATSA-N
SMILES_CANONICAL CACTVS 3.385 OC1(O)CCN2C(=N)N[C@@H](CNC(=O)c3ccccc3)[C@@H]4NC(=N)N[C@]124
SMILES CACTVS 3.385 OC1(O)CCN2C(=N)N[CH](CNC(=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)CNC(=O)c4ccccc4
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)C(=O)NCC2C3C4(C(CCN4C(=N)N2)(O)O)NC(=N)N3
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