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BioLiP

PDB CCD ID: 64U
Number of entries in BioLiP: 1
Chemical formula: C21 H30 Cl N3 O2
InChI: InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
InChIKey: JGFCNVHEEMBVJG-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N
CACTVS 3.370N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3
CACTVS 3.370N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3
ACDLabs 12.01O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)CC2CCCCC2)CCC3
Name:3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide;
(2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlorophenyl)methyl)pyrrolidine-2-carboxamide
ChEMBL: CHEMBL1198500
DrugBank: DB07190
ZINC: ZINC000039145543
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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