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BioLiP

PDB CCD ID: 567
Number of entries in BioLiP: 1
Chemical formula: C26 H31 N7 O7 S
InChI: InChI=1S/C26H31N7O7S/c27-22(34)10-9-20(25(37)31-12-15-5-7-16(8-6-15)24(28)29)32-26(38)21(33-41(39,40)14-23(35)36)11-17-13-30-19-4-2-1-3-18(17)19/h1-8,13,20-21,30,33H,9-12,14H2,(H2,27,34)(H3,28,29)(H,31,37)(H,32,38)(H,35,36)/t20-,21+/m0/s1
InChIKey: NLKRKTGGXZDTOO-LEWJYISDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(Cc2c[nH]c3c2cccc3)NS(=O)(=O)CC(=O)O)N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NS(=O)(=O)CC(=O)O)\N
CACTVS 3.341NC(=O)CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N
CACTVS 3.341NC(=O)CC[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC(=O)O)Cc3c2ccccc2nc3)CCC(=O)N
Name:2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid
ZINC: ZINC000003989244
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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