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BioLiP

PDB CCD ID: IIA
Number of entries in BioLiP: 1
Chemical formula: C25 H27 Cl N4 O2 S
InChI: InChI=1S/C25H27ClN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)
InChIKey: MMGXOGPDBICRQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc5sc(c1onc(c1)Cn4c2ccccc2cc4C(=O)NC3CCN(C(C)C)CC3)cc5
CACTVS 3.341CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5sc(Cl)cc5
OpenEye OEToolkits 1.5.0CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5ccc(s5)Cl
Name:1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
ChEMBL: CHEMBL182746
ZINC: ZINC000013646511
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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