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BioLiP

PDB CCD ID: ROL
Number of entries in BioLiP: 26
Chemical formula: C16 H21 N O3
InChI: InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1
InChIKey: HJORMJIFDVBMOB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)C3CC(=O)NC3
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)[C@H]3CC(=O)NC3
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[CH]3CNC(=O)C3
ACDLabs 10.04O=C3NCC(c2cc(OC1CCCC1)c(OC)cc2)C3
Name:ROLIPRAM;
(4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINONE
ChEMBL: CHEMBL430893
DrugBank: DB04149
ZINC: ZINC000000004982
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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