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BioLiP

PDB CCD ID: SS3
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O
InChI: InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccccc4)N
CACTVS 3.341Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4ccccc4)c3
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4ccccc4)N
CACTVS 3.341Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccccc4)c3
ACDLabs 10.04n2c(c1cc(ccc1n2)c4cc(OCC(N)Cc3ccccc3)cnc4)C
Name:(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE
ChEMBL: CHEMBL379218
DrugBank: DB08568
ZINC: ZINC000016052569
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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