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BioLiP

PDB CCD ID: YN5
Number of entries in BioLiP: 1
Chemical formula: C32 H36 N4 O5
InChI: InChI=1S/C32H36N4O5/c1-19-31(20(2)41-34-19)21-7-13-26-25(17-21)33-32(36(26)22-8-11-24(38-3)12-9-22)27-5-4-6-30(37)35(27)23-10-14-28-29(18-23)40-16-15-39-28/h7,10,13-14,17-18,22,24,27H,4-6,8-9,11-12,15-16H2,1-3H3/t22-,24+,27-/m0/s1
InChIKey: ZVVSHSLAQZHUJM-LLGBQNBKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6ccc7c(c6)OCCO7
CACTVS 3.385CO[C@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccc7OCCOc7c6
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccc7c(c6)OCCO7
CACTVS 3.385CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccc7OCCOc7c6
ACDLabs 12.01Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccc4OCCOc4c3)n(C3CCC(OC)CC3)c2cc1
Name:(6S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-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)(download the PDF file).
  • 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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