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BioLiP Library

PDB CCD ID: YN0
Number of entries in BioLiP: 1
Chemical formula: C38 H49 N5 O4
InChI: InChI=1S/C38H49N5O4/c1-23-34(24(2)47-41-23)25-15-20-31-30(21-25)40-35(43(31)28-18-16-27(17-19-28)39-36(45)46-38(6,7)8)32-13-10-14-33(44)42(32)29-12-9-11-26(22-29)37(3,4)5/h9,11-12,15,20-22,27-28,32H,10,13-14,16-19H2,1-8H3,(H,39,45)/t27-,28+,32-/m0/s1
InChIKey: XCKDYTZQUKRVJL-NGKQEFFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C
CACTVS 3.385Cc1onc(C)c1c2ccc3n([CH]4CC[CH](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC(=O)N5c6cccc(c6)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)C5CCCC(=O)N5c6cccc(c6)C(C)(C)C
CACTVS 3.385Cc1onc(C)c1c2ccc3n([C@@H]4CC[C@@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C
ACDLabs 12.01Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(ccc3)C(C)(C)C)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2cc1
Name:tert-butyl {(1R,4s)-4-[(5M)-2-[(2S)-1-(3-tert-butylphenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-1-yl]cyclohexyl}carbamate
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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