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BioLiP

PDB CCD ID: A1H81
Number of entries in BioLiP: 1
Chemical formula: C36 H51 N7 O4
InChI: InChI=1S/C36H51N7O4/c1-27-36(28(2)47-39-27)30-10-13-33-32(25-30)38-34(14-9-29-7-11-31(12-8-29)46-23-6-16-40(3)4)43(33)22-21-41-17-19-42(20-18-41)26-35(44)37-15-24-45-5/h7-8,10-13,25H,6,9,14-24,26H2,1-5H3,(H,37,44)
InChIKey: ZLYGYWHWWJLPIA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCOC)CCc5ccc(cc5)OCCCN(C)C
CACTVS 3.385COCCNC(=O)CN1CCN(CC1)CCn2c(CCc3ccc(OCCCN(C)C)cc3)nc4cc(ccc24)c5c(C)onc5C
Name:2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]-N-(2-methoxyethyl)ethanamide
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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