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BioLiP

PDB CCD ID: GHX
Number of entries in BioLiP: 3
Chemical formula: C24 H29 N3 O5
InChI: InChI=1S/C24H29N3O5/c28-15-20(14-19-11-12-25-22(19)29)26-23(30)21(13-17-7-3-1-4-8-17)27-24(31)32-16-18-9-5-2-6-10-18/h1-10,19-21,28H,11-16H2,(H,25,29)(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1
InChIKey: SDSQZWABGUFEMG-ACRUOGEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3
Name:(phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
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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