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BioLiP

PDB CCD ID: A1ICX
Number of entries in BioLiP: 2
Chemical formula: C36 H38 N6 O5 S
InChI: InChI=1S/C36H38N6O5S/c1-39-16-11-27-32(39)38-23-42(34(27)44)22-36(46)13-18-40(19-14-36)33(43)25-12-17-41(21-28(25)24-6-4-3-5-7-24)35(45)31-9-8-30(48-31)26-10-15-37-20-29(26)47-2/h3-11,15-16,20,23,25,28,46H,12-14,17-19,21-22H2,1-2H3/t25-,28+/m1/s1
InChIKey: YORMIOZUKCOGFP-NAKRPHOHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cnccc1c2sc(cc2)C(=O)N3CC[CH]([CH](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O
CACTVS 3.385COc1cnccc1c2sc(cc2)C(=O)N3CC[C@H]([C@@H](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O
OpenEye OEToolkits 2.0.7Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O
OpenEye OEToolkits 2.0.7Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CCN(CC4c5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O
Name:3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one
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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