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BioLiP Library

PDB CCD ID: ZBL
Number of entries in BioLiP: 1
Chemical formula: C25 H27 Cl N2 O7
InChI: InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(29)11-27-19(14)18(17)12-5-7-28(8-6-12)24-22(32)20(30)21(31)23(35-24)25(33)34/h3-4,9-11,20-24,29-32H,1-2,5-8H2,(H,33,34)/t20-,21-,22+,23-,24+/m0/s1
InChIKey: ABXRQJRQHLGUBH-OSFFKXSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)CCc3cc(cnc3C2=C4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)CCc3cc(cnc3C2=C4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O)O
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CC\C(CC2)=C3/c4ccc(Cl)cc4CCc5cc(O)cnc35
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCC(CC2)=C3c4ccc(Cl)cc4CCc5cc(O)cnc35
ACDLabs 12.01Clc1cc2CCc3cc(O)cnc3C(\c2cc1)=C1/CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O
Name:8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
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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