Structural Complex
Chemical ID: Y7M
IUPAC Name: (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-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@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)NCC[C@@H]1CCNC1=O
InChI: InChI=1S/C20H31N3O4/c24-17(21-3-1-16-2-4-22-18(16)25)11-23-19(26)27-12-20-8-13-5-14(9-20)7-15(6-13)10-20/h13-16H,1-12H2,(H,21,24)(H,22,25)(H,23,26)/t13-,14+,15-,16-,20-/m1/s1
InChI Key: ZLKQOIFLFPZJSH-YTMVRGIBSA-N
Physiochemical Descriptor:
Formula: C25 H41 N3 O8 S
Molecular weight: 543.673
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 5
Rotatable Bonds: 15
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-2-(1-adamantylmethoxycarbonylamino)-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,16+,17-,18-,19-,20-,23-,25-/m0/s1
InChIKey InChI 1.03 AFONNBAHWVWJGI-WSGOIKEKSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC23CC4CC(C2)CC(C4)C3
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC23CC4CC(C2)CC(C4)C3
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