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BioLiP

PDB CCD ID: NSZ
Number of entries in BioLiP: 2
Chemical formula: C41 H49 N7 O4 S
InChI: InChI=1S/C41H49N7O4S/c1-53-28-36(46-37(49)27-31-19-21-33(22-20-31)32-16-9-4-10-17-32)40(52)47-34(18-11-24-45-41(42)43)39(51)48-35(26-30-14-7-3-8-15-30)38(50)44-25-23-29-12-5-2-6-13-29/h2-10,12-17,19-22,34-36H,11,18,23-28H2,1H3,(H,44,50)(H,46,49)(H,47,52)(H,48,51)(H4,42,43,45)/t34-,35+,36+/m1/s1
InChIKey: UYRQVAFRIYOHSH-SBPNQFBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CSC[C@H](NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc4ccccc4
OpenEye OEToolkits 1.7.0[H]/N=C(/N)\NCCCC(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.7.0CSCC(C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NCCc2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.352CSC[CH](NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](Cc3ccccc3)C(=O)NCCc4ccccc4
ACDLabs 11.02O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N)CSC)Cc4ccc(c3ccccc3)cc4
Name:N-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide
ZINC: ZINC000058638412
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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