Structural Complex
Chemical ID: A1KDX
IUPAC Name: [(1~{R})-1-[[(2~{R})-4-morpholin-4-yl-4-oxidanylidene-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]-4-phenyl-butyl]boronic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H](CC(=O)N1CCOCC1)C(=O)NCCCCc1ccccc1)c1cnccn1
InChI: InChI=1S/C23H29N5O4/c29-21(28-12-14-32-15-13-28)16-19(27-23(31)20-17-24-10-11-25-20)22(30)26-9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-11,17,19H,4-5,8-9,12-16H2,(H,26,30)(H,27,31)/t19-/m1/s1
InChI Key: FKPZMNUXOTZKOR-LJQANCHMSA-N
Physiochemical Descriptor:
Formula: C23 H30 B N5 O6
Molecular weight: 483.325
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 4
Rotatable Bonds: 13
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(1~{R})-1-[[(2~{R})-4-morpholin-4-yl-4-oxidanylidene-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]-4-phenyl-butyl]boronic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H30BN5O6/c30-21(29-11-13-35-14-12-29)15-18(27-23(32)19-16-25-9-10-26-19)22(31)28-20(24(33)34)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-10,16,18,20,33-34H,4,7-8,11-15H2,(H,27,32)(H,28,31)/t18-,20+/m1/s1
InChIKey InChI 1.06 SWXZFJMPTMOFNZ-QUCCMNQESA-N
SMILES_CANONICAL CACTVS 3.385 OB(O)[C@H](CCCc1ccccc1)NC(=O)[C@@H](CC(=O)N2CCOCC2)NC(=O)c3cnccn3
SMILES CACTVS 3.385 OB(O)[CH](CCCc1ccccc1)NC(=O)[CH](CC(=O)N2CCOCC2)NC(=O)c3cnccn3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 B([C@H](CCCc1ccccc1)NC(=O)[C@@H](CC(=O)N2CCOCC2)NC(=O)c3cnccn3)(O)O
SMILES OpenEye OEToolkits 2.0.7 B(C(CCCc1ccccc1)NC(=O)C(CC(=O)N2CCOCC2)NC(=O)c3cnccn3)(O)O
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