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BioLiP

PDB CCD ID: X9S
Number of entries in BioLiP: 1
Chemical formula: C32 H36 N8 O3
InChI: InChI=1S/C32H36N8O3/c1-18-24(17-34-40(18)21-11-14-42-15-12-21)27-36-26-23(10-13-33-28(26)37-27)20-8-9-22-19(16-20)6-5-7-25(22)35-29(41)30-38-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,35,41)(H,33,36,37)/t25-/m1/s1
InChIKey: IWJJKWNPIYKQNB-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5ccc6c(c5)CCC[C@H]6NC(=O)c7nc(no7)C(C)(C)C
ACDLabs 12.01c1(ccc2c(c1)CCCC2NC(c3nc(no3)C(C)(C)C)=O)c4ccnc5c4nc(n5)c7c(C)n(C6CCOCC6)nc7
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)C
CACTVS 3.385Cc1n(ncc1c2[nH]c3nccc(c4ccc5[CH](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7
CACTVS 3.385Cc1n(ncc1c2[nH]c3nccc(c4ccc5[C@@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7
Name:3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
ChEMBL: CHEMBL4876326
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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