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BioLiP

PDB CCD ID: Y3K
Number of entries in BioLiP: 1
Chemical formula: C32 H39 N5 O5
InChI: InChI=1S/C32H39N5O5/c1-35-28-15-22(4-5-26(28)34-32(35)40)30(38)37-17-23-6-10-36(11-7-24(23)18-37)31(39)25-14-27(21-2-3-21)33-29(16-25)42-19-20-8-12-41-13-9-20/h4-5,14-16,20-21,23-24H,2-3,6-13,17-19H2,1H3,(H,34,40)
InChIKey: USOBLGWPXWJKIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2NC1=O)C(=O)N3CC4CCN(CCC4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7
ACDLabs 12.01O=C1Nc2ccc(cc2N1C)C(=O)N1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2NC1=O)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7
CACTVS 3.385CN1C(=O)Nc2ccc(cc12)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7
CACTVS 3.385CN1C(=O)Nc2ccc(cc12)C(=O)N3C[CH]4CCN(CC[CH]4C3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7
Name:6-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carbonyl]-1-methyl-1,3-dihydro-2H-benzimidazol-2-one
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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