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BioLiP

PDB CCD ID: VHJ
Number of entries in BioLiP: 1
Chemical formula: C29 H38 N4 O6
InChI: InChI=1S/C29H38N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h3-12,19,22-25,34H,13-18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1
InChIKey: AGWXCVPSNAWKHO-QORCZRPOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)=O)CO)=O)Cc3ccccc3)C(C)C)=O
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3
CACTVS 3.385CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
CACTVS 3.385CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Name:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide
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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