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BioLiP

PDB CCD ID: 0PX
Number of entries in BioLiP: 2
Chemical formula: C34 H51 N5 O5
InChI: InChI=1S/C34H51N5O5/c1-21(2)24(31(42)36-20-34(3,4)5)18-29(40)27(17-22-11-7-6-8-12-22)38-33(44)28(19-30(35)41)39-32(43)26-16-15-23-13-9-10-14-25(23)37-26/h9-10,13-16,21-22,24,27-29,40H,6-8,11-12,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,38,44)(H,39,43)/t24-,27-,28-,29-/m0/s1
InChIKey: YFPJVAMWHSOWMB-JSRHHAARSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)C(CC(C(CC1CCCCC1)NC(=O)C(CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C
ACDLabs 12.01O=C(NCC(C)(C)C)C(C(C)C)CC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)CC(=O)N)CC3CCCCC3
OpenEye OEToolkits 1.7.0CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C
CACTVS 3.370CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C
CACTVS 3.370CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C
Name:N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2-ylcar bonyl)-L-aspartamide;
U92163
ZINC: ZINC000027903097
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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