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BioLiP

PDB CCD ID: 36S
Number of entries in BioLiP: 3
Chemical formula: C23 H28 Cl N3 O
InChI: InChI=1S/C23H28ClN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3
InChIKey: SEJLXUYMIRXRMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)Cl
ACDLabs 12.01Clc3c(c1ccccc1OC)nc2ccc(cc23)C4CCN(CCNC)CC4
CACTVS 3.385CNCCN1CCC(CC1)c2ccc3[nH]c(c(Cl)c3c2)c4ccccc4OC
Name:2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine
ChEMBL: CHEMBL3781143
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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