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BioLiP

PDB CCD ID: RSY
Number of entries in BioLiP: 2
Chemical formula: C31 H43 Cl N6 O6
InChI: InChI=1S/C31H43ClN6O6/c1-18(2)14-23(28(33)41)37-30(43)24(17-32)35-26(40)16-25(39)22(15-20-10-6-5-7-11-20)36-31(44)27(19(3)4)38-29(42)21-12-8-9-13-34-21/h5-13,18-19,22-25,27,39H,14-17H2,1-4H3,(H2,33,41)(H,35,40)(H,36,44)(H,37,43)(H,38,42)/t22-,23-,24-,25-,27+/m0/s1
InChIKey: AWQGEUFVOMSATO-HOMAGXEVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c2ccccn2)C(C)C)C(N)=O
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](CCl)NC(=O)C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccccn2)C(C)C)C(N)=O
ACDLabs 12.01O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CCl)C(C)C)c2ncccc2
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)N)NC(=O)C(CCl)NC(=O)CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)c2ccccn2)O
OpenEye OEToolkits 1.7.2CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCl)NC(=O)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)c2ccccn2)O
Name:N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
ZINC: ZINC000098209376
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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