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BioLiP

PDB CCD ID: JZH
Number of entries in BioLiP: 1
Chemical formula: C21 H15 N3 O2
InChI: InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)/t18-/m0/s1
InChIKey: LGIBDQRYOFBMTC-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Oc1ccc(cc1)[CH]2C(=O)Nc3ccccc3c4ccnc5[nH]cc2c45
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)[C@@H](C(=O)N2)c5ccc(cc5)O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(C(=O)N2)c5ccc(cc5)O
CACTVS 3.352Oc1ccc(cc1)[C@@H]2C(=O)Nc3ccccc3c4ccnc5[nH]cc2c45
ACDLabs 11.02O=C5Nc1ccccc1c2c3c(ncc2)ncc3C5c4ccc(O)cc4
Name:(3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one
ZINC: ZINC000043196199
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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