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BioLiP

PDB CCD ID: VSC
Number of entries in BioLiP: 1
Chemical formula: C34 H36 N2 O6 S
InChI: InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1
InChIKey: SUGQHICXCRBQOI-CDZUIXILSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Oc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4
CACTVS 3.370O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Oc3ccccc3)OCc4ccccc4
CACTVS 3.370O=C(N[CH](Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)Oc3ccccc3)OCc4ccccc4
ACDLabs 12.01O=S(=O)(Oc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
Name:N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENYL-PENTANE-1-SULFONIC ACID PHENYL ESTER;
WRR-204
DrugBank: DB04502
ZINC: ZINC000014881251
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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