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BioLiP

PDB CCD ID: A1ILX
Number of entries in BioLiP: 1
Chemical formula: C27 H33 Cl2 N3 O5 S
InChI: InChI=1S/C27H33Cl2N3O5S/c1-3-26(33)32(17(2)18-4-6-19(28)7-5-18)22-9-11-25(24(29)15-22)37-23-10-8-20(14-23)30-27(34)31-21-12-13-38(35,36)16-21/h4-7,9,11,15,17,20-21,23H,3,8,10,12-14,16H2,1-2H3,(H2,30,31,34)/t17-,20-,21-,23-/m1/s1
InChIKey: PNLMIXVXXGBETG-XMXZMMKCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@H](C3)NC(=O)N[C@@H]4CC[S](=O)(=O)C4)c(Cl)c2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(c(c1)Cl)OC2CCC(C2)NC(=O)NC3CCS(=O)(=O)C3)C(C)c4ccc(cc4)Cl
CACTVS 3.385CCC(=O)N([CH](C)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](C3)NC(=O)N[CH]4CC[S](=O)(=O)C4)c(Cl)c2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(c(c1)Cl)O[C@@H]2CC[C@H](C2)NC(=O)N[C@@H]3CCS(=O)(=O)C3)[C@@H](C)c4ccc(cc4)Cl
Name:~{N}-[4-[(1~{R},3~{R})-3-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoylamino]cyclopentyl]oxy-3-chloranyl-phenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]propanamide
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).
  • 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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