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BioLiP

PDB CCD ID: 25P
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl N O4
InChI: InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/p-1/t17-/m0/s1
InChIKey: PVCTYSQBVIGZRU-KRWDZBQOSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1OC[C@@H]2CCC[N@@]2CCCC(=O)[O-])Oc3ccc(cc3)Cl
CACTVS 3.341[O-]C(=O)CCCN1CCC[CH]1COc2ccc(Oc3ccc(Cl)cc3)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1OCC2CCCN2CCCC(=O)[O-])Oc3ccc(cc3)Cl
ACDLabs 10.04Clc3ccc(Oc2ccc(OCC1N(CCCC([O-])=O)CCC1)cc2)cc3
CACTVS 3.341[O-]C(=O)CCCN1CCC[C@H]1COc2ccc(Oc3ccc(Cl)cc3)cc2
Name:4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate
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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