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BioLiP

PDB CCD ID: YPB
Number of entries in BioLiP: 1
Chemical formula: C27 H27 N3 O6
InChI: InChI=1S/C27H27N3O6/c1-4-30-24-23(25(31)29-27(30)33)22-18-10-9-15(2)13-20(18)35-12-11-34-19-8-6-5-7-17(19)14-36-26(32)21(22)16(3)28-24/h5-10,13,22,28H,4,11-12,14H2,1-3H3,(H,29,31,33)/t22-/m1/s1
InChIKey: ILMBIUFRDHNTSS-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1C2=C([C@@H]3c4ccc(cc4OCCOc5ccccc5COC(=O)C3=C(N2)C)C)C(=O)NC1=O
CACTVS 3.385CCN1C(=O)NC(=O)C2=C1NC(=C3[C@H]2c4ccc(C)cc4OCCOc5ccccc5COC3=O)C
CACTVS 3.385CCN1C(=O)NC(=O)C2=C1NC(=C3[CH]2c4ccc(C)cc4OCCOc5ccccc5COC3=O)C
OpenEye OEToolkits 2.0.7CCN1C2=C(C3c4ccc(cc4OCCOc5ccccc5COC(=O)C3=C(N2)C)C)C(=O)NC1=O
ACDLabs 12.01Cc1ccc2c(OCCOc3ccccc3COC(=O)C3=C(C)NC=4N(CC)C(=O)NC(=O)C=4C32)c1
Name:(4bS)-1-ethyl-7,20-dimethyl-4b,10,11,21-tetrahydro-2H,17H-dibenzo[12',13':5',6'][1,4,8]trioxacyclotridecino[11',10':4,5]pyrido[2,3-d]pyrimidine-2,4,19(1H,3H)-trione;
JJ-II-363A
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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