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BioLiP

PDB CCD ID: DSA
Number of entries in BioLiP: 0
Chemical formula: C25 H25 N3 O7
InChI: InChI=1S/C25H25N3O7/c1-11-10-28(16-9-17(29)21-13(19(11)16)8-15(27-21)25(31)35-5)24(30)14-6-12-7-18(32-2)22(33-3)23(34-4)20(12)26-14/h6-9,11,26-27,29H,10H2,1-5H3/t11-/m0/s1
InChIKey: JMVYAMWFXLCMJM-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)c1[nH]c2c(O)cc3N(C[C@H](C)c3c2c1)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC
OpenEye OEToolkits 1.5.0CC1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC
CACTVS 3.341COC(=O)c1[nH]c2c(O)cc3N(C[CH](C)c3c2c1)C(=O)c4[nH]c5c(c4)cc(OC)c(OC)c5OC
ACDLabs 10.04O=C(N3c2cc(O)c1c(cc(C(=O)OC)n1)c2C(C)C3)c5cc4cc(OC)c(OC)c(OC)c4n5
OpenEye OEToolkits 1.5.0C[C@H]1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5cc(c(c(c5[nH]4)OC)OC)OC
Name:4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER;
(+)DUOCARMYCIN SA
ZINC: ZINC000003872397
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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