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BioLiP

PDB CCD ID: S55
Number of entries in BioLiP: 4
Chemical formula: C27 H36 N2 O9
InChI: InChI=1S/C27H36N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h4-7,12-13,16,19-20,22-24,26-33H,3,8-11H2,1-2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1
InChIKey: HZZMXWZOTXPILK-NTXHKPOFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[CH]1[CH](C[CH]2NCCc3c2[nH]c4ccccc34)C(=CO[CH]1O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(=O)OC
ACDLabs 10.04O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5
CACTVS 3.341CC[C@@H]1[C@H](C[C@@H]2NCCc3c2[nH]c4ccccc34)C(=CO[C@H]1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)OC
OpenEye OEToolkits 1.5.0CCC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC3c4c(c5ccccc5[nH]4)CCN3
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)C[C@H]3c4c(c5ccccc5[nH]4)CCN3
Name:METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
ZINC: ZINC000058650094
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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