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BioLiP

PDB CCD ID: 6PK
Number of entries in BioLiP: 1
Chemical formula: C27 H31 N5 O5 S
InChI: InChI=1S/C27H31N5O5S/c28-26(29)23-13-11-20(12-14-23)15-30-25(33)16-31-27(34)24(18-37-17-21-7-3-1-4-8-21)32-38(35,36)19-22-9-5-2-6-10-22/h1-14,24,32H,15-19H2,(H3,28,29)(H,30,33)(H,31,34)/t24-/m1/s1
InChIKey: RXJPCNAPBKYKMA-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)COCC(C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3
CACTVS 3.385NC(=N)c1ccc(CNC(=O)CNC(=O)[CH](COCc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1
CACTVS 3.385NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1
ACDLabs 12.01c3ccc(CS(=O)(NC(C(=O)NCC(NCc1ccc(\C(=N)N)cc1)=O)COCc2ccccc2)=O)cc3
OpenEye OEToolkits 2.0.4[H]/N=C(\c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)Cc3ccccc3)/N
Name:O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
ChEMBL: CHEMBL4238121
ZINC: ZINC000138128932
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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