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BioLiP

PDB CCD ID: FD3
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N5 O3 S
InChI: InChI=1S/C24H27N5O3S/c25-23(26)20-7-3-4-17(14-20)15-22(24(30)29-12-10-27-11-13-29)28-33(31,32)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27-28H,10-13,15H2,(H3,25,26)/t22-/m0/s1
InChIKey: ZVDMTWWOKZXJOE-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCNCC2)NS(=O)(=O)c3ccc4ccccc4c3)\N
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)CC(C(=O)N2CCNCC2)NS(=O)(=O)c3ccc4ccccc4c3)N
CACTVS 3.341NC(=N)c1cccc(C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCNCC4)c1
CACTVS 3.341NC(=N)c1cccc(C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCNCC4)c1
ACDLabs 10.04O=C(N1CCNCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
Name:N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE PIPERAZIDE
ChEMBL: CHEMBL1161244
ZINC: ZINC000002043468
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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