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BioLiP

PDB CCD ID: 359
Number of entries in BioLiP: 1
Chemical formula: C34 H39 N7 O8 S
InChI: InChI=1S/C34H39N7O8S/c1-2-50(47,48)41-29(33(44)40-28(12-13-30(35)42)32(43)39-17-20-6-8-22(9-7-20)31(36)37)15-24-18-38-27-11-10-25(16-26(24)27)49-19-21-4-3-5-23(14-21)34(45)46/h3-11,14,16,18,28-29,38,41H,2,12-13,15,17,19H2,1H3,(H2,35,42)(H3,36,37)(H,39,43)(H,40,44)(H,45,46)/t28-,29+/m0/s1
InChIKey: UDNWHSWDIIAZDA-URLMMPGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(Cc2c[nH]c3c2cc(cc3)OCc4cccc(c4)C(=O)O)NS(=O)(=O)CC)N
CACTVS 3.341CC[S](=O)(=O)N[CH](Cc1c[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc12)C(=O)N[CH](CCC(N)=O)C(=O)NCc4ccc(cc4)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](Cc2c[nH]c3c2cc(cc3)OCc4cccc(c4)C(=O)O)NS(=O)(=O)CC)\N
CACTVS 3.341CC[S](=O)(=O)N[C@H](Cc1c[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccc(cc4)C(N)=N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc4c3cc(OCc2cc(C(=O)O)ccc2)ccc3nc4)CCC(=O)N
Name:3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfonylamino)-3-oxo-propyl]-1H-indol-5-yl]oxymethyl]benzoic acid
ZINC: ZINC000003989237
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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