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BioLiP

PDB CCD ID: VS4
Number of entries in BioLiP: 5
Chemical formula: C33 H43 N5 O5 S
InChI: InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1
InChIKey: PPIYQXGSPPWVLJ-CONSDPRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CCS(=O)(=O)NOCc4ccccc4
CACTVS 3.341CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)NOCc4ccccc4
ACDLabs 10.04O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O)(=O)NOCc2ccccc2)CCc3ccccc3)Cc4ccccc4
OpenEye OEToolkits 1.5.0CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)NOCc4ccccc4
CACTVS 3.341CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)NOCc4ccccc4
Name:3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE
DrugBank: DB04427
ZINC: ZINC000014881206
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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