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BioLiP

PDB CCD ID: 389
Number of entries in BioLiP: 1
Chemical formula: C27 H36 N4 O3
InChI: InChI=1S/C27H36N4O3/c1-18(2)24(30-25(32)19(3)28)27(34)31-16-10-15-23(31)26(33)29-17-22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,18-19,22-24H,10,15-17,28H2,1-3H3,(H,29,33)(H,30,32)/t19-,23-,24-/m0/s1
InChIKey: ZJCCVSICICQPSQ-IGKWTDBASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(c2ccccc2)c3ccccc3)N
OpenEye OEToolkits 1.7.5CC(C)C(C(=O)N1CCCC1C(=O)NCC(c2ccccc2)c3ccccc3)NC(=O)C(C)N
CACTVS 3.385CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC(c2ccccc2)c3ccccc3
CACTVS 3.385CC(C)[CH](NC(=O)[CH](C)N)C(=O)N1CCC[CH]1C(=O)NCC(c2ccccc2)c3ccccc3
Name:L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide
ZINC: ZINC000059046947
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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