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BioLiP

PDB CCD ID: G3X
Number of entries in BioLiP: 1
Chemical formula: C24 H34 N2 O3
InChI: InChI=1S/C24H34N2O3/c1-28-20-7-6-18-17-26(14-5-13-25-11-3-2-4-12-25)15-10-24-9-8-19(27)16-21(24)29-23(20)22(18)24/h6-9,19,21,27H,2-5,10-17H2,1H3/t19-,21-,24-/m0/s1
InChIKey: JIMPGPISVDHAIE-PTLVVNQVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1ccc2CN(CCCN3CCCCC3)CC[C@@]45C=C[C@H](O)C[C@@H]4Oc1c25
OpenEye OEToolkits 1.7.0COc1ccc2c3c1OC4C3(CCN(C2)CCCN5CCCCC5)C=CC(C4)O
OpenEye OEToolkits 1.7.0COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@](C2)CCCN5CCCCC5)C=C[C@@H](C4)O
CACTVS 3.352COc1ccc2CN(CCCN3CCCCC3)CC[C]45C=C[CH](O)C[CH]4Oc1c25
ACDLabs 11.02OC2C=CC41c3c(ccc(OC)c3OC1C2)CN(CC4)CCCN5CCCCC5
Name:(4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol;
(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-[3-(1-piperidinyl)propyl]-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol
ChEMBL: CHEMBL569978
ZINC: ZINC000003814004
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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