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BioLiP

PDB CCD ID: 0IH
Number of entries in BioLiP: 3
Chemical formula: C29 H20 Cl2 N6 O3 S
InChI: InChI=1S/C29H20Cl2N6O3S/c30-19-8-5-16(6-9-19)13-18(29(39)40)15-37-27(24-11-12-25(31)41-24)32-23-10-7-17(14-22(23)28(37)38)20-3-1-2-4-21(20)26-33-35-36-34-26/h1-12,14,18H,13,15H2,(H,39,40)(H,33,34,35,36)/t18-/m1/s1
InChIKey: QEUYHIXZYKDJGM-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4ccc(s4)Cl)CC(Cc5ccc(cc5)Cl)C(=O)O)c6[nH]nnn6
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4ccc(s4)Cl)C[C@@H](Cc5ccc(cc5)Cl)C(=O)O)c6[nH]nnn6
CACTVS 3.385OC(=O)[CH](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6
Name:(2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic 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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