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BioLiP Library

PDB CCD ID: 9EO
Number of entries in BioLiP: 1
Chemical formula: C27 H22 N4 O3
InChI: InChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1
InChIKey: ZYTOTYXABPGGHD-PDWGEAQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@@H](CO)NC(=O)c2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]ccn5)/C(=O)N3
CACTVS 3.385OC[C@@H](NC(=O)c1ccc2NC(=O)C(\c2c1)=C(/c3[nH]ccn3)c4ccccc4)c5ccccc5
CACTVS 3.385OC[CH](NC(=O)c1ccc2NC(=O)C(c2c1)=C(c3[nH]ccn3)c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CO)NC(=O)c2ccc3c(c2)C(=C(c4ccccc4)c5[nH]ccn5)C(=O)N3
ACDLabs 12.01c5nc(\C(=C1/C(Nc2c1cc(cc2)C(=O)NC(c3ccccc3)CO)=O)c4ccccc4)nc5
Name:(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
ChEMBL: CHEMBL4160587
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)(download the PDF file).
  • 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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