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BioLiP

PDB CCD ID: 7DN
Number of entries in BioLiP: 1
Chemical formula: C30 H35 N3 O3
InChI: InChI=1S/C30H35N3O3/c1-20-6-4-9-23-14-15-27(32-28(20)23)33-18-16-24(17-19-33)29(34)31-26-11-5-8-22(26)13-12-21-7-2-3-10-25(21)30(35)36/h2-4,6-7,9-10,14-15,22,24,26H,5,8,11-13,16-19H2,1H3,(H,31,34)(H,35,36)/t22-,26-/m0/s1
InChIKey: NLKZRAQTODORFW-NVQXNPDNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(O)=O
OpenEye OEToolkits 2.0.6Cc1cccc2c1nc(cc2)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(=O)O
ACDLabs 12.01OC(=O)c5c(CCC4C(NC(C3CCN(c1ccc2c(n1)c(ccc2)C)CC3)=O)CCC4)cccc5
OpenEye OEToolkits 2.0.6Cc1cccc2c1nc(cc2)N3CCC(CC3)C(=O)NC4CCCC4CCc5ccccc5C(=O)O
CACTVS 3.385Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[CH]4CCC[CH]4CCc5ccccc5C(O)=O
Name:2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid
ChEMBL: CHEMBL4101413
ZINC: ZINC000584905411
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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