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BioLiP

PDB CCD ID: 99A
Number of entries in BioLiP: 2
Chemical formula: C30 H33 N5 O3
InChI: InChI=1S/C30H33N5O3/c1-18-13-26(19(2)12-25(18)28(31)36)30(38)34-22-14-23-9-10-24(15-22)35(23)27-11-8-21(17-32-27)29(37)33-16-20-6-4-3-5-7-20/h3-8,11-13,17,22-24H,9-10,14-16H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t22-,23+,24-
InChIKey: CHQGBLRVADDSPY-BKFWDETESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)c1c(cc(c(c1)C)C(=O)NC5CC4N(c3ncc(C(=O)NCc2ccccc2)cc3)C(CC4)C5)C
OpenEye OEToolkits 1.9.2Cc1cc(c(cc1C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)C)C(=O)N
OpenEye OEToolkits 1.9.2Cc1cc(c(cc1C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)C)C(=O)N
CACTVS 3.385Cc1cc(c(C)cc1C(N)=O)C(=O)NC2C[CH]3CC[CH](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5
CACTVS 3.385Cc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5
Name:N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide
ZINC: ZINC000118865863
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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