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BioLiP

PDB CCD ID: A4R
Number of entries in BioLiP: 2
Chemical formula: C26 H39 N5 O S
InChI: InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20-,21+,22-,23-/m0/s1
InChIKey: FKHCEPANSGYZPM-BJESRGMDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCCC4)c5sccc5
OpenEye OEToolkits 2.0.6Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4cccs4)NC(=O)C5CCCC5)C(C)C
CACTVS 3.385CC(C)c1nnc(C)n1[C@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(=O)C4CCCC4)c5sccc5
OpenEye OEToolkits 2.0.6Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4cccs4)NC(=O)C5CCCC5)C(C)C
ACDLabs 12.01Cc1nnc(n1C2CC3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)C
Name:N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
ChEMBL: CHEMBL4238063
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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