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BioLiP

PDB CCD ID: BJA
Number of entries in BioLiP: 1
Chemical formula: C26 H36 N8 O4 S
InChI: InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
InChIKey: QKFCYPKTTJCUSZ-YADHBBJMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CCCNC(=[N@H])N)CCC3
CACTVS 3.370NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.2[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN/C(=N/[H])/N)NS(=O)(=O)Cc3ccccc3)\N
CACTVS 3.370NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
Name:(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
ChEMBL: CHEMBL1229259
ZINC: ZINC000058548617
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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