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BioLiP

PDB CCD ID: 2CJ
Number of entries in BioLiP: 1
Chemical formula: C26 H32 N2 O3
InChI: InChI=1S/C26H32N2O3/c29-23(19-26(20-24(30)31)13-7-8-14-26)27-15-17-28(18-16-27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,25H,7-8,13-20H2,(H,30,31)
InChIKey: GLJDWAQYHLAMPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CC1(CCCC1)CC(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C(=O)CC4(CCCC4)CC(=O)O
CACTVS 3.370OC(=O)CC1(CCCC1)CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
Name:(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid
ZINC: ZINC000004228962
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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