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BioLiP

PDB CCD ID: Y14
Number of entries in BioLiP: 2
Chemical formula: C26 H37 N5 O3
InChI: InChI=1S/C26H37N5O3/c27-19-26(11-12-30(20-26)18-22-9-5-2-6-10-22)29-24(32)23(17-21-7-3-1-4-8-21)28-25(33)31-13-15-34-16-14-31/h2,5-6,9-10,21,23H,1,3-4,7-8,11-18,20H2,(H,28,33)(H,29,32)/t23-,26+/m0/s1
InChIKey: OHVQFYYBGNOGJV-JYFHCDHNSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)NC2(C#N)CCN(Cc1ccccc1)C2)CC3CCCCC3)N4CCOCC4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[N@]2CC[C@](C2)(C#N)NC(=O)[C@H](CC3CCCCC3)NC(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2CCC(C2)(C#N)NC(=O)C(CC3CCCCC3)NC(=O)N4CCOCC4
CACTVS 3.341O=C(N[C@]1(CCN(Cc2ccccc2)C1)C#N)[C@H](CC3CCCCC3)NC(=O)N4CCOCC4
CACTVS 3.341O=C(N[C]1(CCN(Cc2ccccc2)C1)C#N)[CH](CC3CCCCC3)NC(=O)N4CCOCC4
Name:N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
ZINC: ZINC000038970700
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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