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BioLiP

PDB CCD ID: 5IN
Number of entries in BioLiP: 1
Chemical formula: C28 H33 N5 O6 S
InChI: InChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1
InChIKey: RLZYVXBJYQEXBP-RPBOFIJWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC[C@@H](C(=O)NCc2ccc(cc2)C(=N)N)NC(=O)[C@@H](CO)NS(=O)(=O)Cc3ccccc3
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)N[S](=O)(=O)Cc3ccccc3)cc1
ACDLabs 10.04O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1)COCc2ccccc2)CO)Cc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)COCC(C(=O)NCc2ccc(cc2)C(=N)N)NC(=O)C(CO)NS(=O)(=O)Cc3ccccc3
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[CH](COCc2ccccc2)NC(=O)[CH](CO)N[S](=O)(=O)Cc3ccccc3)cc1
Name:N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-O-BENZYL-L-SERINAMIDE
ChEMBL: CHEMBL1230416
ZINC: ZINC000016051590
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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