5JM

4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid

Created:	2015-10-02
Last modified:	2015-12-09

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1 entries where 5JM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	1
Bond Count	61
Aromatic Bond Count	23

2D diagram of 5JM

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Chemical Component Summary
Name	4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[[(2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-propanoyl]amino]benzoic acid
Formula	C₂₆ H₂₁ Cl N₆ O₄
Molecular Weight	516.936
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1ccc(C(O)=O)cc1)C(C(NC([C@H]=[C@H]c2cc(Cl)ccc2n3nnnc3)=O)Cc4ccccc4)=O
SMILES	CACTVS	3.385	OC(=O)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)cc1
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)C=Cc3cc(ccc3n4cnnn4)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)/C=C/c3cc(ccc3n4cnnn4)Cl
InChI	InChI	1.03	InChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1
InChIKey	InChI	1.03	FMPAHDTULKAUPN-SYZXBLONSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3754069
PubChem	25166809
ChEMBL	CHEMBL3754069

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.