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BioLiP

PDB CCD ID: 0NW
Number of entries in BioLiP: 2
Chemical formula: C29 H33 Cl2 N5 O3 S
InChI: InChI=1S/C29H33Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34)/t27-/m0/s1
InChIKey: ZLCINVZAICQINL-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=N)N)CC(C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl
CACTVS 3.370NCC[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl)/N
CACTVS 3.370NCC[C@@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl
ACDLabs 12.01O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3cc(c2ccc(Cl)cc2Cl)ccc3)Cc4cccc(C(=[N@H])N)c4
Name:3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide
ChEMBL: CHEMBL3219079
ZINC: ZINC000098207840
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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