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BioLiP

PDB CCD ID: FUK
Number of entries in BioLiP: 2
Chemical formula: C30 H42 F N5 O3
InChI: InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1
InChIKey: MVQVBQBVVYPBCQ-DTRJGPSISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CN(C(CN1)CN2C(COCC2C)C)CC(=O)N3CC(c4c3cc(cn4)C(c5ccc(cc5)F)O)(C)C
OpenEye OEToolkits 2.0.6C[C@@H]1CN([C@H](CN1)CN2[C@@H](COC[C@H]2C)C)CC(=O)N3CC(c4c3cc(cn4)[C@H](c5ccc(cc5)F)O)(C)C
CACTVS 3.385C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[CH](O)c4ccc(F)cc4)[CH](CN1)CN5[CH](C)COC[CH]5C
CACTVS 3.385C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@@H](O)c4ccc(F)cc4)[C@H](CN1)CN5[C@H](C)COC[C@H]5C
Name:2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
ChEMBL: CHEMBL4170539
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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