0EO/PRD_000265

(6R,7S,12R,13R,17R)-6-benzyl-12-(cyclohexylmethyl)-7,13-dihydroxy-2,2-dimethyl-17-(2-methylpropyl)- 4,10,15-trioxo-3-oxa-5,11,16-triazaoctadecan-18-oic acid

Created:	2008-09-14
Last modified:	2020-06-05

0EO/PRD_000265 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1EED.

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Chemical Details
Formal Charge	0
Atom Count	100
Chiral Atom Count	5
Bond Count	101
Aromatic Bond Count	6

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Chemical Component Summary
Name	(6R,7S,12R,13R,17R)-6-benzyl-12-(cyclohexylmethyl)-7,13-dihydroxy-2,2-dimethyl-17-(2-methylpropyl)- 4,10,15-trioxo-3-oxa-5,11,16-triazaoctadecan-18-oic acid
Synonyms	PD125754
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino]-3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoic acid
Formula	C₃₄ H₅₅ N₃ O₈
Molecular Weight	633.816
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)CC(O)C(NC(=O)CCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)CC2CCCCC2)CC(C)C
SMILES	CACTVS	3.370	CC(C)C[CH](NC(=O)C[CH](O)[CH](CC1CCCCC1)NC(=O)CC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O
SMILES	OpenEye OEToolkits	1.7.2	CC(C)CC(C(=O)O)NC(=O)CC(C(CC1CCCCC1)NC(=O)CCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
Canonical SMILES	CACTVS	3.370	CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC(C)C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@H](CC1CCCCC1)NC(=O)CC[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
InChI	InChI	1.03	InChI=1S/C34H55N3O8/c1-22(2)18-27(32(42)43)36-31(41)21-29(39)26(20-24-14-10-7-11-15-24)35-30(40)17-16-28(38)25(19-23-12-8-6-9-13-23)37-33(44)45-34(3,4)5/h6,8-9,12-13,22,24-29,38-39H,7,10-11,14-21H2,1-5H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t25-,26-,27-,28-,29-/m0/s1
InChIKey	InChI	1.03	UYUPAZNZXXOTIF-ZIUUJSQJSA-N