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BioLiP Library

PDB CCD ID: IIE
Number of entries in BioLiP: 1
Chemical formula: C25 H29 Cl N4 O2
InChI: InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)
InChIKey: BDLMBQRBNPDCSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(cc4)Cl
ACDLabs 10.04Clc1ccc(cc1)NC(=O)Cn2c4ccccc4cc2C(=O)NC3CCN(C(C)C)CC3
CACTVS 3.341CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(Cl)cc4
Name:1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
ChEMBL: CHEMBL368238
DrugBank: DB07974
ZINC: ZINC000013646547
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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