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BioLiP Library

PDB CCD ID: C0C
Number of entries in BioLiP: 1
Chemical formula: C26 H30 Cl N3 O3
InChI: InChI=1S/C26H30ClN3O3/c1-28-23(31)19-7-4-6-18(16-19)17-29-24(32)22-8-5-15-30(22)25(33)26(13-2-3-14-26)20-9-11-21(27)12-10-20/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3,(H,28,31)(H,29,32)/t22-/m1/s1
InChIKey: FKSCOWJURPRAGR-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1cccc(c1)C(=O)NC)C1CCCN1C(=O)C1(CCCC1)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)CNC(=O)[C@H]2CCCN2C(=O)C3(CCCC3)c4ccc(cc4)Cl
CACTVS 3.385CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C3(CCCC3)c4ccc(Cl)cc4)c1
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)CNC(=O)C2CCCN2C(=O)C3(CCCC3)c4ccc(cc4)Cl
CACTVS 3.385CNC(=O)c1cccc(CNC(=O)[CH]2CCCN2C(=O)C3(CCCC3)c4ccc(Cl)cc4)c1
Name:1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide
ChEMBL: CHEMBL5219712
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)(download the PDF file).
  • 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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