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BioLiP

PDB CCD ID: QEL
Number of entries in BioLiP: 12
Chemical formula: C21 H27 N O2
InChI: InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
InChIKey: UYNVMODNBIQBMV-KKSFZXQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3
CACTVS 3.370C[CH]([CH](O)c1ccc(O)cc1)N2CC[CH](CC2)Cc3ccccc3
ACDLabs 12.01OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3ccccc3)C
OpenEye OEToolkits 1.7.0C[C@@H](C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3
CACTVS 3.370C[C@@H]([C@H](O)c1ccc(O)cc1)N2CC[C@@H](CC2)Cc3ccccc3
Name:4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;
Ifenprodil
ChEMBL: CHEMBL49623
ZINC: ZINC000000014669
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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