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BioLiP

PDB CCD ID: 4CD
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl N O3
InChI: InChI=1S/C18H18ClNO3/c1-11-5-2-3-6-12(11)15-7-4-8-20(15)18(23)13-9-14(19)17(22)10-16(13)21/h2-3,5-6,9-10,15,21-22H,4,7-8H2,1H3/t15-/m1/s1
InChIKey: SOMWPEIBCBZHBS-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccccc1C2CCCN2C(=O)c3cc(c(cc3O)O)Cl
ACDLabs 11.02O=C(c1cc(Cl)c(O)cc1O)N3C(c2c(cccc2)C)CCC3
OpenEye OEToolkits 1.7.0Cc1ccccc1[C@H]2CCCN2C(=O)c3cc(c(cc3O)O)Cl
CACTVS 3.352Cc1ccccc1[CH]2CCCN2C(=O)c3cc(Cl)c(O)cc3O
CACTVS 3.352Cc1ccccc1[C@H]2CCCN2C(=O)c3cc(Cl)c(O)cc3O
Name:4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
ChEMBL: CHEMBL568632
ZINC: ZINC000040380352
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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