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BioLiP

PDB CCD ID: CYV
Number of entries in BioLiP: 1
Chemical formula: C32 H54 N4 O9
InChI: InChI=1S/C32H54N4O9/c1-9-44-26(39)13-12-23(16-22-14-15-33-28(22)40)34-29(41)21(11-10-19(2)3)17-25(38)27(20(4)5)36-30(42)24(18-37)35-31(43)45-32(6,7)8/h10,20-24,27,37H,9,11-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)/t21-,22-,23-,24+,27+/m1/s1
InChIKey: CSVHTXSZRNRRSB-AHPXAKOISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC=C(C)C)CC(=O)[CH](NC(=O)[CH](CO)NC(=O)OC(C)(C)C)C(C)C
CACTVS 3.341CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)OC(C)(C)C
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)C\C=C(/C)C)C(C)C)CO
Name:ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SERYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPTANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
ZINC: ZINC000037868584
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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