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BioLiP

PDB CCD ID: X38
Number of entries in BioLiP: 1
Chemical formula: C26 H31 N5 O10 S
InChI: InChI=1S/C26H31N5O10S/c27-23(34)20(8-9-21(32)33)31-25(36)18-2-1-3-19(22(18)26(31)37)29-10-12-40-14-15-41-13-11-30-24(35)16-4-6-17(7-5-16)42(28,38)39/h1-7,20,29H,8-15H2,(H2,27,34)(H,30,35)(H,32,33)(H2,28,38,39)/t20-/m0/s1
InChIKey: WPQDVFZMJJMLNI-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3)S(=O)(=O)N)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O)N
CACTVS 3.385NC(=O)[CH](CCC(O)=O)N1C(=O)c2cccc(NCCOCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1=O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3)S(=O)(=O)N)C(=O)N(C2=O)C(CCC(=O)O)C(=O)N
CACTVS 3.385NC(=O)[C@H](CCC(O)=O)N1C(=O)c2cccc(NCCOCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1=O
ACDLabs 12.01NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCNc1cccc2C(=O)N(C(=O)c21)C(CCC(=O)O)C(N)=O
Name:(4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid
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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