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BioLiP

PDB CCD ID: 76A
Number of entries in BioLiP: 1
Chemical formula: C29 H27 N3 O3
InChI: InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
InChIKey: VKPCXCHYSBVEMW-HCGLCNNCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC1CCC(O)CC1)c2cc6c(cc2)c3c(c(nn3)c5ccc(c4ccc(O)cc4)cc5)C6
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(cc2)O)c3c4c([nH]n3)-c5ccc(cc5C4)C(=O)NC6CCC(CC6)O
CACTVS 3.341O[CH]1CC[CH](CC1)NC(=O)c2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2
CACTVS 3.341O[C@H]1CC[C@@H](CC1)NC(=O)c2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2
Name:3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE;
3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]PYRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE
ChEMBL: CHEMBL438485
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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