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BioLiP

PDB CCD ID: X5F
Number of entries in BioLiP: 2
Chemical formula: C24 H29 N5 O10 S
InChI: InChI=1S/C24H29N5O10S/c25-21(32)18(8-9-19(30)31)29-23(34)16-2-1-3-17(20(16)24(35)36)27-10-12-39-13-11-28-22(33)14-4-6-15(7-5-14)40(26,37)38/h1-7,18,27H,8-13H2,(H2,25,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H2,26,37,38)/t18-/m1/s1
InChIKey: BGBYSJKQYBBRTL-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
CACTVS 3.385NC(=O)[C@@H](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)C(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N
ACDLabs 12.01O=S(N)(=O)c1ccc(cc1)C(=O)NCCOCCNc1cccc(C(=O)NC(CCC(=O)O)C(N)=O)c1C(=O)O
CACTVS 3.385NC(=O)[CH](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O
Name:2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic 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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