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BioLiP

PDB CCD ID: PY9
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N O3
InChI: InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1
InChIKey: TWODFUZHWYZBHZ-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(cc3O)O
ACDLabs 10.04O=C(c1ccc(O)cc1O)N3CCCC3c2c(cccc2)C
OpenEye OEToolkits 1.5.0Cc1ccccc1C2CCCN2C(=O)c3ccc(cc3O)O
CACTVS 3.341Cc1ccccc1[CH]2CCCN2C(=O)c3ccc(O)cc3O
CACTVS 3.341Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(O)cc3O
Name:4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
ChEMBL: CHEMBL470365
DrugBank: DB08442
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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