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BioLiP

PDB CCD ID: 2LO
Number of entries in BioLiP: 14
Chemical formula: C28 H33 Cl N4 O3
InChI: InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
InChIKey: GEPYBHCJBORHCE-SFHVURJKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)ccc3n4CC(N5CCOCC5)C
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C[C@H](C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2C[CH](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CC(C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
Name:2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
ChEMBL: CHEMBL3622373
ZINC: ZINC000096170456
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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