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BioLiP Library

PDB CCD ID: BY9
Number of entries in BioLiP: 3
Chemical formula: C26 H21 N3 O7
InChI: InChI=1S/C26H21N3O7/c30-9-14-21(31)22(32)23(33)26(36-14)29-13-8-4-2-6-11(13)16-18-17(24(34)28-25(18)35)15-10-5-1-3-7-12(10)27-19(15)20(16)29/h1-8,14,21-23,26-27,30-33H,9H2,(H,28,34,35)/t14-,21-,22+,23-,26-/m1/s1
InChIKey: FAKJOUAYZNXZGV-QCUUGYDUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c4c(c5c6ccccc6n(c5c3[nH]2)C7C(C(C(C(O7)CO)O)O)O)C(=O)NC4=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c4c(c5c6ccccc6n(c5c3[nH]2)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)NC4=O
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2c3ccccc3c4c2c5[nH]c6ccccc6c5c7C(=O)NC(=O)c47
ACDLabs 12.01c1c7c(ccc1)c3c(c5c(c2C(=O)NC(c23)=O)c4ccccc4n5C6OC(C(C(C6O)O)O)CO)n7
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2c3ccccc3c4c2c5[nH]c6ccccc6c5c7C(=O)NC(=O)c47
Name:12-beta-D-glucopyranosyl-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione;
rebeccamycin analogue
ChEMBL: CHEMBL3589062
ZINC: ZINC000001539107
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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