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BioLiP

PDB CCD ID: 2PY
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N5 O
InChI: InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23?/m0/s1
InChIKey: CAASENZOSQYNPX-HSTJUUNISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@H](COc1cncc(c1)c2ccc3[nH]ncc3c2)CC4=C5C=CC=C[C@@H]5N=C4
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3cc(cnc3)OC[C@H](CC4=C5C=CC=CC5N=C4)N)cn[nH]2
CACTVS 3.341N[CH](COc1cncc(c1)c2ccc3[nH]ncc3c2)CC4=C5C=CC=C[CH]5N=C4
ACDLabs 10.04N1=CC(=C2C=CC=CC12)CC(N)COc5cc(c3cc4c(cc3)nnc4)cnc5
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3cc(cnc3)OCC(CC4=C5C=CC=CC5N=C4)N)cn[nH]2
Name:(2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE
DrugBank: DB06977
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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