SEQ2FUN

BioLiP

PDB CCD ID: A1EAM
Number of entries in BioLiP: 3
Chemical formula: C19 H14 Cl2 N4 O3
InChI: InChI=1S/C19H14Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-8,13,16,24H,1H3,(H,22,23)/t8-,13+,16-/m1/s1
InChIKey: OTAABVRWUTVAFR-NQEWKILCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1NN(C(=O)[CH]1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
CACTVS 3.385C[C@H]1NN(C(=O)[C@@H]1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
OpenEye OEToolkits 2.0.7CC1C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)C4c5ccccc5C(=O)O4
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H](C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C(=O)O4
Name:(4~{S},5~{R})-2-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-5-methyl-4-[(1~{S})-3-oxidanylidene-1~{H}-2-benzofuran-1-yl]pyrazolidin-3-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).