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BioLiP

PDB CCD ID: YHR
Number of entries in BioLiP: 12
Chemical formula: C33 H40 N2 O9
InChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
CACTVS 3.385CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)[nH]c3c2CCN4C3CC5C(C4)CC(C(C5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
CACTVS 3.385CO[CH]1[CH](C[CH]2CN3CCc4c([nH]c5cc(OC)ccc45)[CH]3C[CH]2[CH]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6
ACDLabs 12.01COc1cc(cc(OC)c1OC)C(=O)OC1CC2CN3CCc4c5ccc(OC)cc5[NH]c4C3CC2C(C1OC)C(=O)OC
Name:reserpine;
methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate
ChEMBL: CHEMBL772
DrugBank: DB00206
ZINC: ZINC000003938746
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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