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BioLiP Library

PDB CCD ID: YNY
Number of entries in BioLiP: 1
Chemical formula: C30 H28 N8 O7
InChI: InChI=1S/C30H28N8O7/c1-42-20-6-13-5-16(35-22(13)26(44-3)25(20)43-2)29(40)38-10-14(9-37-12-34-27(31)24-28(37)33-11-32-24)21-15-7-17(30(41)45-4)36-23(15)19(39)8-18(21)38/h5-8,11-12,14,35-36,39H,9-10,31H2,1-4H3/t14-/m1/s1
InChIKey: AZHBDEJKEVQJNC-CQSZACIVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1cc2cc([NH]c2c(OC)c1OC)C(=O)N1CC(CN2C=NC(N)=C3N=CN=C32)c2c1cc(O)c1[NH]c(cc12)C(=O)OC
OpenEye OEToolkits 2.0.7COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N3C[C@H](c4c3cc(c5c4cc([nH]5)C(=O)OC)O)Cn6cnc(c-7ncnc67)N
OpenEye OEToolkits 2.0.7COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N3CC(c4c3cc(c5c4cc([nH]5)C(=O)OC)O)Cn6cnc(c-7ncnc67)N
CACTVS 3.385COC(=O)c1[nH]c2c(O)cc3N(C[C@@H](Cn4cnc(N)c5ncnc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC
CACTVS 3.385COC(=O)c1[nH]c2c(O)cc3N(C[CH](Cn4cnc(N)c5ncnc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC
Name:methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
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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