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BioLiP

PDB CCD ID: 1D5
Number of entries in BioLiP: 2
Chemical formula: C21 H13 Br Cl N O5 S2
InChI: InChI=1S/C21H13BrClNO5S2/c22-11-8-14(30-9-11)18-17(19(27)13-5-6-15(23)31-13)20(28)21(29)24(18)12-3-1-10(2-4-12)7-16(25)26/h1-6,8-9,18,28H,7H2,(H,25,26)/t18-/m0/s1
InChIKey: ZEPDKZCYASACCD-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)Cc1ccc(cc1)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
ACDLabs 12.01O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3scc(Br)c3)c4sc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(=O)O)N2C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br
CACTVS 3.370OC(=O)Cc1ccc(cc1)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br
Name:(4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid
ZINC: ZINC000098207947
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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