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BioLiP

PDB CCD ID: D31
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N5 O2
InChI: InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)
InChIKey: AITZHKQVQNLKHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc-2c(c(c1)NC(=O)CN3CCC(CC3)CN)C(=O)c4c2n[nH]c4C5CCCCC5
CACTVS 3.341NCC1CCN(CC1)CC(=O)Nc2cccc3c4n[nH]c(C5CCCCC5)c4C(=O)c23
ACDLabs 10.04O=C(Nc3cccc2c1nnc(c1C(=O)c23)C4CCCCC4)CN5CCC(CC5)CN
Name:2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE;
DIN-101312
ChEMBL: CHEMBL356700
DrugBank: DB07618
ZINC: ZINC000016051801
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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