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BioLiP

PDB CCD ID: 23U
Number of entries in BioLiP: 2
Chemical formula: C27 H28 Cl N3 O2
InChI: InChI=1S/C27H28ClN3O2/c28-22-14-7-9-19(17-22)18-30-26(32)23-15-8-16-31(23)27(33)25(29)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-25H,8,15-16,18,29H2,(H,30,32)/t23-,25+/m0/s1
InChIKey: LJTKFVOSAVCILF-UKILVPOCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cccc(c4)Cl)N
CACTVS 3.341N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4cccc(Cl)c4
ACDLabs 10.04O=C(NCc1cccc(Cl)c1)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
CACTVS 3.341N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4cccc(Cl)c4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@H]3C(=O)NCc4cccc(c4)Cl)N
Name:beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
ZINC: ZINC000013779051
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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