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BioLiP

PDB CCD ID: UTU
Number of entries in BioLiP: 1
Chemical formula: C24 H36 F N3 O8 S2
InChI: InChI=1S/C24H36FN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
InChIKey: NFWHYSIWTLKADL-SXTKRDDTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2cccc(c2)F
CACTVS 3.385CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2cccc(c2)F
ACDLabs 12.01CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
CACTVS 3.385CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
Name:[2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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