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BioLiP

PDB CCD ID: A1LV4
Number of entries in BioLiP: 4
Chemical formula: C27 H31 N7 O3
InChI: InChI=1S/C27H31N7O3/c1-16-18(11-33-14-23(35)24(15-33)37-3)12-34(31-16)25-8-9-28-27(30-25)29-19-6-7-22-20(10-19)21(13-32(22)2)26(36)17-4-5-17/h6-10,12-13,17,23-24,35H,4-5,11,14-15H2,1-3H3,(H,28,29,30)/t23-,24-/m0/s1
InChIKey: CBNDBWHBUUWRCT-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6C[C@@H]([C@H](C6)OC)O
CACTVS 3.385CO[C@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(C)cc(C(=O)C6CC6)c5c4)n3
CACTVS 3.385CO[CH]1CN(C[CH]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(C)cc(C(=O)C6CC6)c5c4)n3
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6CC(C(C6)OC)O
Name:cyclopropyl-[5-[[4-[4-[[(3~{S},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-indol-3-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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