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BioLiP

PDB CCD ID: IA0
Number of entries in BioLiP: 1
Chemical formula: C27 H29 F N8 O
InChI: InChI=1S/C27H29FN8O/c1-15-6-16(2)8-19(7-15)30-27-29-12-18-13-35(14-25(18)31-27)20-4-5-36(17(3)9-20)26(37)21-10-23-24(11-22(21)28)33-34-32-23/h6-8,10-12,17,20H,4-5,9,13-14H2,1-3H3,(H,29,30,31)(H,32,33,34)/t17-,20+/m0/s1
InChIKey: HMUPZCBYZUCXOP-FXAWDEMLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1C[CH](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Nc2ncc3c(n2)CN(C3)C4CCN(C(C4)C)C(=O)c5cc6c(cc5F)[nH]nn6)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Nc2ncc3c(n2)CN(C3)[C@@H]4CCN([C@H](C4)C)C(=O)c5cc6c(cc5F)[nH]nn6)C
CACTVS 3.385C[C@H]1C[C@@H](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4
Name:[(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone
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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