CX1

N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine

Created:	2008-02-07
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where CX1 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	80
Chiral Atom Count	3
Bond Count	83
Aromatic Bond Count	23

2D diagram of CX1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine
Systematic Name (OpenEye OEToolkits)	(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-phenylmethoxycarbonylamino-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]propanoic acid
Formula	C₃₃ H₃₅ N₅ O₇
Molecular Weight	613.66
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2ncnc2)C)Cc3ccccc3)Cc4ccc(O)cc4
SMILES	CACTVS	3.341	CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(=O)[CH](Cc3c[nH]cn3)NC(=O)OCc4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	CN(C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)C(Cc3c[nH]cn3)NC(=O)OCc4ccccc4
Canonical SMILES	CACTVS	3.341	CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4
InChI	InChI	1.03	InChI=1S/C33H35N5O7/c1-38(31(41)27(18-25-19-34-21-35-25)37-33(44)45-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)30(40)36-28(32(42)43)16-23-12-14-26(39)15-13-23/h2-15,19,21,27-29,39H,16-18,20H2,1H3,(H,34,35)(H,36,40)(H,37,44)(H,42,43)/t27-,28-,29-/m0/s1
InChIKey	InChI	1.03	CPZRYRVSOCXUSE-AWCRTANDSA-N

Related Resource References

Resource Name	Reference
PubChem	24856360

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.