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BioLiP

PDB CCD ID: XKX
Number of entries in BioLiP: 1
Chemical formula: C26 H30 Cl N3 O3
InChI: InChI=1S/C26H30ClN3O3/c1-17-13-20-21(15-30(16-25(31)28(2)3)23(20)14-22(17)27)26(32)29-11-9-18(10-12-29)19-7-5-6-8-24(19)33-4/h5-8,13-15,18H,9-12,16H2,1-4H3
InChIKey: NLTMTVSREBUMDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1Cl)n(cc2C(=O)N3CCC(CC3)c4ccccc4OC)CC(=O)N(C)C
CACTVS 3.385COc1ccccc1C2CCN(CC2)C(=O)c3cn(CC(=O)N(C)C)c4cc(Cl)c(C)cc34
ACDLabs 12.01O=C(c1cn(CC(=O)N(C)C)c2cc(Cl)c(C)cc21)N1CCC(CC1)c1ccccc1OC
Name:2-{6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-5-methyl-1H-indol-1-yl}-N,N-dimethylacetamide
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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