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BioLiP

PDB CCD ID: 91U
Number of entries in BioLiP: 1
Chemical formula: C23 H32 Cl N3 O3
InChI: InChI=1S/C23H32ClN3O3/c1-16(28)26-20(14-17-7-3-2-4-8-17)23(30)27-12-6-11-21(27)22(29)25-15-18-9-5-10-19(24)13-18/h5,9-10,13,17,20-21H,2-4,6-8,11-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
InChIKey: NEBILTDHZWSWJN-RTWAWAEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3
CACTVS 3.370CC(=O)N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3
OpenEye OEToolkits 1.7.0CC(=O)NC(CC1CCCCC1)C(=O)N2CCCC2C(=O)NCc3cccc(c3)Cl
OpenEye OEToolkits 1.7.0CC(=O)N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(c3)Cl
ACDLabs 12.01O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CCC3
Name:N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
ZINC: ZINC000055398740
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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