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BioLiP

PDB CCD ID: 0D6
Number of entries in BioLiP: 1
Chemical formula: C28 H40 N4 O4 S
InChI: InChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,22,24,26,29H,13-21H2,1-2H3,(H,30,33)(H,31,34)/t24-,26-/m0/s1
InChIKey: GZQYXFWTRHRNKT-AHWVRZQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3
CACTVS 3.370CC(C)C[CH](NC(=O)N1CCNCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
ACDLabs 12.01O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCNCC3
Name:N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide;
APC3328
ZINC: ZINC000084718847
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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