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BioLiP

PDB CCD ID: IPK
Number of entries in BioLiP: 1
Chemical formula: C26 H26 N4 O S
InChI: InChI=1S/C26H26N4OS/c31-25(30-14-11-20(12-15-30)16-19-4-2-1-3-5-19)22-8-6-21(7-9-22)18-32-26-28-23-10-13-27-17-24(23)29-26/h1-10,13,17,20H,11-12,14-16,18H2,(H,28,29)
InChIKey: KFOSXSJIKYKUQH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)CSc4[nH]c5cnccc5n4
CACTVS 3.352O=C(N1CCC(CC1)Cc2ccccc2)c3ccc(CSc4[nH]c5cnccc5n4)cc3
ACDLabs 11.02O=C(c1ccc(cc1)CSc3nc2ccncc2n3)N5CCC(Cc4ccccc4)CC5
Name:2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3H-imidazo[4,5-c]pyridine
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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