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BioLiP

PDB CCD ID: GVB
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N2 O2
InChI: InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1
InChIKey: DQJXBZGPJVSWFI-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1)[C@@H]2C[N@@](CC[C@@H]2N)c3ccc(c(c3)OC)OC
ACDLabs 10.04O(c1c(OC)cc(cc1)N3CCC(N)C(c2cccc(c2)C)C3)C
CACTVS 3.341COc1ccc(cc1OC)N2CC[CH](N)[CH](C2)c3cccc(C)c3
OpenEye OEToolkits 1.5.0Cc1cccc(c1)C2CN(CCC2N)c3ccc(c(c3)OC)OC
CACTVS 3.341COc1ccc(cc1OC)N2CC[C@H](N)[C@@H](C2)c3cccc(C)c3
Name:(3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE
DrugBank: DB07851
ZINC: ZINC000035942375
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).
  • 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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