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BioLiP Library

PDB CCD ID: VAC
Number of entries in BioLiP: 4
Chemical formula: C39 H42 N2 O5
InChI: InChI=1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,34-,35-,36+,37+/m1/s1
InChIKey: NNOFYWJFSHHUJW-NDYAMACHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CC(C(=O)NC5c4ccccc4CC5O)Cc6ccccc6
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)C(=O)NC5c6ccccc6CC5O
CACTVS 3.341O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O
CACTVS 3.341O[CH](C[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)C[CH](Cc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56
Name:N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDROXY-1,7-HEPTANDIAMIDE
ChEMBL: CHEMBL109952
ZINC: ZINC000003915219
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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