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BioLiP

PDB CCD ID: 62M
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O3
InChI: InChI=1S/C20H21N3O3/c1-12-3-2-4-13(7-12)8-17-15-9-16(19(25)10-18(15)22-21-17)20(26)23-6-5-14(24)11-23/h2-4,7,9-10,14,24-25H,5-6,8,11H2,1H3,(H,21,22)/t14-/m0/s1
InChIKey: MTAMTSBOGRBXGX-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cc2n[nH]c3cc(O)c(cc23)C(=O)N4CC[CH](O)C4)c1
ACDLabs 12.01C1(CCN(C1)C(c4cc3c(Cc2cc(ccc2)C)nnc3cc4O)=O)O
OpenEye OEToolkits 2.0.4Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N4CCC(C4)O
CACTVS 3.385Cc1cccc(Cc2n[nH]c3cc(O)c(cc23)C(=O)N4CC[C@H](O)C4)c1
OpenEye OEToolkits 2.0.4Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N4CC[C@@H](C4)O
Name:[6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone
ZINC: ZINC000118597501
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)(download the PDF file).
  • 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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