23U

beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide

Created:	2008-06-19
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where 23U is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	2
Bond Count	64
Aromatic Bond Count	18

2D diagram of 23U

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2S)-1-[(2R)-2-amino-3,3-diphenyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
Formula	C₂₇ H₂₈ Cl N₃ O₂
Molecular Weight	461.983
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCc1cccc(Cl)c1)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
SMILES	CACTVS	3.341	N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4cccc(Cl)c4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cccc(c4)Cl)N
Canonical SMILES	CACTVS	3.341	N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4cccc(Cl)c4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@H]3C(=O)NCc4cccc(c4)Cl)N
InChI	InChI	1.03	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	InChI	1.03	LJTKFVOSAVCILF-UKILVPOCSA-N

Related Resource References

Resource Name	Reference
PubChem	10671711

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.