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BioLiP

PDB CCD ID: VS2
Number of entries in BioLiP: 1
Chemical formula: C35 H38 N2 O5 S
InChI: InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1
InChIKey: VXIINIMESJGNGI-LQJZCPKCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(CCS(=O)(=O)Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
CACTVS 3.341O=C(N[CH](Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4
CACTVS 3.341O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4
ACDLabs 10.04O=S(=O)(Cc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
Name:3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE
DrugBank: DB02200
ZINC: ZINC000014880256
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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