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BioLiP

PDB CCD ID: IOG
Number of entries in BioLiP: 1
Chemical formula: C33 H39 N3 O3
InChI: InChI=1S/C33H39N3O3/c1-24(10-11-25-12-14-27(37)15-13-25)34-32(38)23-30-29-17-16-28(39-21-20-36-18-6-3-7-19-36)22-31(29)35-33(30)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,35,37H,3,6-7,10-11,18-21,23H2,1H3,(H,34,38)/t24-/m1/s1
InChIKey: FACGWONUFWMXPN-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4ccccc4)OCCN5CCCCC5
ACDLabs 10.04O=C(NC(C)CCc1ccc(O)cc1)Cc5c3ccc(OCCN2CCCCC2)cc3nc5c4ccccc4
CACTVS 3.341C[C@H](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5
OpenEye OEToolkits 1.5.0CC(CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4ccccc4)OCCN5CCCCC5
CACTVS 3.341C[CH](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5
Name:N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL-6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE
ChEMBL: CHEMBL241303
ZINC: ZINC000016052186
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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