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BioLiP Library

PDB CCD ID: 730
Number of entries in BioLiP: 1
Chemical formula: C28 H35 N7 O3 S
InChI: InChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1
InChIKey: BKOKSJAQZJNVPN-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)CC(C(=O)N2CCC(CC2)CCNC(=N[H])N)NS(=O)(=O)c3ccc4ccccc4c3)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CCN/C(=N\[H])/N)NS(=O)(=O)c3ccc4ccccc4c3)/N
CACTVS 3.341NC(=N)NCC[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.341NC(=N)NCC[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
ACDLabs 10.04O=C(N1CCC(CCNC(=[N@H])N)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
Name:(S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE
ChEMBL: CHEMBL210771
ZINC: ZINC000014210015
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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