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BioLiP

PDB CCD ID: 3Z0
Number of entries in BioLiP: 1
Chemical formula: C24 H28 N6 O2
InChI: InChI=1S/C24H28N6O2/c1-4-30-19(12-15-7-5-9-26-22(15)30)23-27-18-11-16(13-20(32-3)21(18)28(23)2)24(31)29-10-6-8-17(25)14-29/h5,7,9,11-13,17H,4,6,8,10,14,25H2,1-3H3/t17-/m1/s1
InChIKey: JCCVZBCVMBEDEN-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c(cc2cccnc12)c3nc4cc(cc(OC)c4n3C)C(=O)N5CCC[C@@H](N)C5
CACTVS 3.385CCn1c(cc2cccnc12)c3nc4cc(cc(OC)c4n3C)C(=O)N5CCC[CH](N)C5
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nccc2)c3nc4cc(cc(c4n3C)OC)C(=O)N5CCC[C@H](C5)N
ACDLabs 12.01O=C(c4cc3nc(c2cc1cccnc1n2CC)n(c3c(OC)c4)C)N5CCCC(N)C5
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nccc2)c3nc4cc(cc(c4n3C)OC)C(=O)N5CCCC(C5)N
Name:[(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone
ZINC: ZINC000208156660
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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