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BioLiP

PDB CCD ID: QQ7
Number of entries in BioLiP: 62
Chemical formula: C42 H42 N28 O14
InChI: InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+
InChIKey: ZDOBFUIMGBWEAB-XGFHMVPTSA-N
SMILES:
SoftwareSMILES
O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]1C%21C2N%22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
O=C1[N@@]2C[N@]3C4C5[N@](C[N@]6C7C8[N@](C[N@]9C%10C%11[N@](C[N@]%12C%13C%14[N@](C[N@]%15C%16C%17[N@](C[N@]%18C%19C%20[N@](C[N@]1C%21C2N%22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
OpenEye OEToolkits 1.7.0C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O
Name:cucurbit[7]uril
ChEMBL: CHEMBL3770339
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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