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BioLiP

PDB CCD ID: YJ8
Number of entries in BioLiP: 1
Chemical formula: C25 H25 Cl I N3 O4 S
InChI: InChI=1S/C25H25ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
InChIKey: UYNFQDPYPNDGRC-OIRADOGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(cc4)I)C(=O)NC5(CC5)C=N)Cl
ACDLabs 12.01O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(I)cc3)CC4)C5
CACTVS 3.370Clc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=O)C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N
OpenEye OEToolkits 1.7.2c1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)c4ccc(cc4)I)C(=O)NC5(CC5)C=N)Cl
CACTVS 3.370Clc1ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N
Name:(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
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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