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BioLiP

PDB CCD ID: 3YZ
Number of entries in BioLiP: 1
Chemical formula: C26 H30 N6 O3
InChI: InChI=1S/C26H30N6O3/c1-30-23-19(10-17(12-22(23)35-2)26(34)31-9-7-21(33)18(27)14-31)29-25(30)20-11-16-4-3-8-28-24(16)32(20)13-15-5-6-15/h3-4,8,10-12,15,18,21,33H,5-7,9,13-14,27H2,1-2H3/t18-,21+/m0/s1
InChIKey: SHBUAYSOPVZNDD-GHTZIAJQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1c2c(cc(cc2OC)C(=O)N3CCC(C(C3)N)O)nc1c4cc5cccnc5n4CC6CC6
CACTVS 3.385COc1cc(cc2nc(n(C)c12)c3cc4cccnc4n3CC5CC5)C(=O)N6CC[C@@H](O)[C@@H](N)C6
ACDLabs 12.01O=C(c5cc4nc(c2cc1cccnc1n2CC3CC3)n(c4c(OC)c5)C)N6CCC(O)C(N)C6
OpenEye OEToolkits 1.9.2Cn1c2c(cc(cc2OC)C(=O)N3CC[C@H]([C@H](C3)N)O)nc1c4cc5cccnc5n4CC6CC6
CACTVS 3.385COc1cc(cc2nc(n(C)c12)c3cc4cccnc4n3CC5CC5)C(=O)N6CC[CH](O)[CH](N)C6
Name:[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone
ZINC: ZINC000208164547
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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