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BioLiP

PDB CCD ID: YID
Number of entries in BioLiP: 1
Chemical formula: C34 H42 N4 O3
InChI: InChI=1S/C34H42N4O3/c1-21-32(22(2)41-36-21)23-13-18-29-28(19-23)35-33(38(29)25-14-16-27(40-6)17-15-25)30-11-8-12-31(39)37(30)26-10-7-9-24(20-26)34(3,4)5/h7,9-10,13,18-20,25,27,30H,8,11-12,14-17H2,1-6H3/t25-,27+,30-/m0/s1
InChIKey: AITZELJGZIFAPE-NSROOHRNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(ccc3)C(C)(C)C)n(C3CCC(OC)CC3)c2cc1
CACTVS 3.385CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6cccc(c6)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6cccc(c6)C(C)(C)C
CACTVS 3.385CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C
Name:(6S)-1-(3-tert-butylphenyl)-6-{(5P)-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).
  • 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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