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BioLiP

PDB CCD ID: S28
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N5 O4 S
InChI: InChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1
InChIKey: CEBNOQRCTYYHRQ-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N
OpenEye OEToolkits 1.7.2[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc3ccccc3)\\N
CACTVS 3.370NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3)cc1
CACTVS 3.370NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3)cc1
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
Name:N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChEMBL: CHEMBL2152430
ZINC: ZINC000095574772
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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