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BioLiP

PDB CCD ID: SS5
Number of entries in BioLiP: 1
Chemical formula: C29 H34 N4 O2
InChI: InChI=1S/C29H34N4O2/c1-20-28-15-23(10-11-29(28)33-32-20)24-14-27(17-31-16-24)35-19-25(30)12-22-8-5-9-26(13-22)34-18-21-6-3-2-4-7-21/h5,8-11,13-17,21,25H,2-4,6-7,12,18-19,30H2,1H3,(H,32,33)/t25-/m0/s1
InChIKey: MFYOLTIJRSXVBH-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4cccc(c4)OCC5CCCCC5)N
CACTVS 3.341Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4cccc(OCC5CCCCC5)c4)c3
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4cccc(c4)OCC5CCCCC5)N
ACDLabs 10.04O(c1cccc(c1)CC(N)COc4cc(c2cc3c(cc2)nnc3C)cnc4)CC5CCCCC5
CACTVS 3.341Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3
Name:(2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
ChEMBL: CHEMBL226796
ZINC: ZINC000014961793
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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