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BioLiP

PDB CCD ID: 5ZP
Number of entries in BioLiP: 1
Chemical formula: C31 H33 N5 O2
InChI: InChI=1S/C31H33N5O2/c1-17(2)24(16-27(37)32-18(3)20-9-6-5-7-10-20)30-35-36-31(38-30)25-15-26-23-12-8-11-22(21-13-14-21)28(23)34-29(26)33-19(25)4/h5-12,15,17-18,21,24H,13-14,16H2,1-4H3,(H,32,37)(H,33,34)/t18-,24+/m1/s1
InChIKey: PHZKSLPIUQGPAT-KOSHJBKYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc2c3cccc(c3[nH]c2n1)C4CC4)c5nnc(o5)C(CC(=O)NC(C)c6ccccc6)C(C)C
CACTVS 3.385CC(C)[C@H](CC(=O)N[C@H](C)c1ccccc1)c2oc(nn2)c3cc4c([nH]c5c(cccc45)C6CC6)nc3C
OpenEye OEToolkits 2.0.7Cc1c(cc2c3cccc(c3[nH]c2n1)C4CC4)c5nnc(o5)[C@@H](CC(=O)N[C@H](C)c6ccccc6)C(C)C
CACTVS 3.385CC(C)[CH](CC(=O)N[CH](C)c1ccccc1)c2oc(nn2)c3cc4c([nH]c5c(cccc45)C6CC6)nc3C
Name:(3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide
ChEMBL: CHEMBL5090085
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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