5YB/PRD_002217

Ro-435054

Created:	2016-01-05
Last modified:	2021-03-01

5YB/PRD_002217 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5HDB.

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	2
Bond Count	64
Aromatic Bond Count	12

2D diagram of 5YB

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Chemical Component Summary
Name	Ro-435054
Synonyms	Ro-435054
Systematic Name (OpenEye OEToolkits)	(3S)-3-[3-[(4-carbamimidoylphenyl)carbonylamino]propanoylamino]-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butanoic acid
Formula	C₂₄ H₂₇ N₅ O₇
Molecular Weight	497.5
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c1ccc(\C(=N)N)cc1)(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O
SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccccc2)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCNC(=O)c2ccc(cc2)C(=N)N
Canonical SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)\N
InChI	InChI	1.03	InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t17-,18-/m0/s1
InChIKey	InChI	1.03	XPXOBWWMCFKOKQ-ROUUACIJSA-N

Related Resource References

Resource Name	Reference
PubChem	132121
ChEMBL	CHEMBL138429

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.