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BioLiP

PDB CCD ID: 3KM
Number of entries in BioLiP: 1
Chemical formula: C27 H33 N5 O4 S
InChI: InChI=1S/C27H33N5O4S/c28-13-10-19-11-14-32(15-12-19)27(33)25(18-36-23-7-3-6-22(16-23)26(29)30)31-37(34,35)24-9-8-20-4-1-2-5-21(20)17-24/h1-9,16-17,19,25,31H,10-15,18,28H2,(H3,29,30)/t25-/m0/s1
InChIKey: LNOODAVJDWKXFO-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)S(=O)(=O)NC(COc3cccc(c3)C(=N)N)C(=O)N4CCC(CC4)CCN
ACDLabs 12.01O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)COc4cc(C(=[N@H])N)ccc4
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccc(c1)OC[C@@H](C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3ccc4ccccc4c3)/N
CACTVS 3.385NCC[CH]1CCN(CC1)C(=O)[CH](COc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385NCC[C@H]1CCN(CC1)C(=O)[C@H](COc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
Name:3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide
ZINC: ZINC000215992001
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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