RX3

N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL)-L-TRYPT OPHAN

Created:	2007-01-04
Last modified:	2020-06-05

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2 entries where RX3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	3
Bond Count	84
Aromatic Bond Count	22

2D diagram of RX3

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Chemical Component Summary
Name	N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL)-L-TRYPT OPHAN
Synonyms	RXPA380
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(1S)-2-[hydroxy-(2-phenyl-1-phenylmethoxycarbonylamino-ethyl)phosphoryl]cyclopentyl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid
Formula	C₃₃ H₃₆ N₃ O₇ P
Molecular Weight	617.629
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)C5CCCC5C(=O)NC(C(=O)O)Cc4c3ccccc3nc4
SMILES	CACTVS	3.341	OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH]3CCC[CH]3[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(C3CCCC3C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)O
Canonical SMILES	CACTVS	3.341	OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]3CCC[C@H]3[P@@](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(NC(=O)OCc2ccccc2)[P@](=O)(C3CCC[C@H]3C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t26-,28+,29-,30-/m1/s1
InChIKey	InChI	1.03	IMPJIKIXNAGRCR-RRFVUZEHSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL571716
PubChem	45485266
ChEMBL	CHEMBL571716

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