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BioLiP

PDB CCD ID: G81
Number of entries in BioLiP: 3
Chemical formula: C25 H37 N3 O6
InChI: InChI=1S/C25H37N3O6/c1-5-33-21(29)12-11-19(16-18-13-14-26-22(18)30)27-23(31)20(15-17-9-7-6-8-10-17)28-24(32)34-25(2,3)4/h6-10,18-20H,5,11-16H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19+,20-/m0/s1
InChIKey: CUCJJUOQGSQGLL-ZCNNSNEGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC(C)(C)C)NC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccccc2
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C
Name:ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
ZINC: ZINC000095921253
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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