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BioLiP

PDB CCD ID: O26
Number of entries in BioLiP: 1
Chemical formula: C20 H29 N5 O2 S
InChI: InChI=1S/C20H29N5O2S/c1-20(2,3)17-12(9-22-4)10-25(24-17)11-15(26)23-19-16(18(21)27)13-7-5-6-8-14(13)28-19/h10,22H,5-9,11H2,1-4H3,(H2,21,27)(H,23,26)
InChIKey: ORJNBGRVTFLPLF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1c3c(sc1NC(=O)Cn2nc(c(c2)CNC)C(C)(C)C)CCCC3)N
CACTVS 3.370CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC
Name:2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBL: CHEMBL1234888
ZINC: ZINC000058638862
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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