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BioLiP

PDB CCD ID: 631
Number of entries in BioLiP: 1
Chemical formula: C29 H28 N4 O2
InChI: InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1
InChIKey: DKVKUPRCFKTRIY-IRIFPNPLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)/C=C/c2c3ccc(cc3n[nH]2)[C@@H]4C[C@]45c6cc(ccc6NC5=O)OC
ACDLabs 12.01O=C2Nc1ccc(OC)cc1C26CC6c4ccc5c(\C=C\c3ccc(cc3)CN(C)C)nnc5c4
CACTVS 3.370COc1ccc2NC(=O)[C@@]3(C[C@H]3c4ccc5c([nH]nc5c4)/C=C/c6ccc(CN(C)C)cc6)c2c1
CACTVS 3.370COc1ccc2NC(=O)[C]3(C[CH]3c4ccc5c([nH]nc5c4)C=Cc6ccc(CN(C)C)cc6)c2c1
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)C=Cc2c3ccc(cc3n[nH]2)C4CC45c6cc(ccc6NC5=O)OC
Name:(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
ChEMBL: CHEMBL3353348
ZINC: ZINC000098208532
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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