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BioLiP

PDB CCD ID: XCK
Number of entries in BioLiP: 2
Chemical formula: C24 H36 N4 O4 S
InChI: InChI=1S/C24H36N4O4S/c1-16(2)12-20(22(30)27-18(14-25)13-17-10-11-26-21(17)29)28-23(31)32-15-24(3,4)33-19-8-6-5-7-9-19/h5-9,14,16-18,20,25H,10-13,15H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/b25-14-/t17-,18-,20-/m0/s1
InChIKey: ZIDTZUSIKUZLIR-WNPRXXRGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC(C)(C)Sc2ccccc2
ACDLabs 12.01CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C=N
CACTVS 3.385CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)OCC(C)(C)Sc2ccccc2
CACTVS 3.385CC(C)C[CH](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=N
Name:N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide
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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