Structural Complex
Chemical ID: A1C2M
IUPAC Name: (1S,2S)-2-({N-[({(2R,4R)-3-benzyl-2-oxo-2-[(propan-2-yl)oxy]-1,3,2lambda~5~-oxazaphospholidin-4-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)OC[C@@H]1CO[PH](=O)N1Cc1ccccc1)NCC[C@@H]1CCNC1=O
InChI: InChI=1S/C19H27N4O6P/c24-17(20-8-6-15-7-9-21-18(15)25)10-22-19(26)28-12-16-13-29-30(27)23(16)11-14-4-2-1-3-5-14/h1-5,15-16,30H,6-13H2,(H,20,24)(H,21,25)(H,22,26)/t15-,16-/m1/s1
InChI Key: CGDPQXLGOJWLGI-HZPDHXFCSA-N
Physiochemical Descriptor:
Formula: C27 H43 N4 O11 P S
Molecular weight: 662.689
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 5
Rotatable Bonds: 21
Heavy Atoms: 44
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1S,2S)-2-({N-[({(2R,4R)-3-benzyl-2-oxo-2-[(propan-2-yl)oxy]-1,3,2lambda~5~-oxazaphospholidin-4-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[[(2~{S})-4-methyl-2-[[(2~{R},4~{R})-2-oxidanylidene-3-(phenylmethyl)-2-propan-2-yloxy-1,3,2$l^{5}-oxazaphospholidin-4-yl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=P1(OC(C)C)OCC(COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)N1Cc1ccccc1
InChI InChI 1.06 InChI=1S/C27H43N4O11PS/c1-17(2)12-22(25(33)29-23(26(34)44(37,38)39)13-20-10-11-28-24(20)32)30-27(35)40-15-21-16-41-43(36,42-18(3)4)31(21)14-19-8-6-5-7-9-19/h5-9,17-18,20-23,26,34H,10-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,35)(H,37,38,39)/t20-,21+,22-,23-,26-,43+/m0/s1
InChIKey InChI 1.06 ULMBIEYWDRHQOE-DZGMKCITSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](NC(=O)OC[C@@H]1CO[P@@](=O)(OC(C)C)N1Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC[CH]1CO[P](=O)(OC(C)C)N1Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CO[P@](=O)(N2Cc3ccccc3)OC(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2COP(=O)(N2Cc3ccccc3)OC(C)C
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