XN1

N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE

Created:	2001-11-05
Last modified:	2020-06-05

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1 entries where XN1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	95
Chiral Atom Count	6
Bond Count	99
Aromatic Bond Count	18

2D diagram of XN1

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Chemical Component Summary
Name	N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE
Synonyms	ANALOGUE OF INDINAVIR
Systematic Name (OpenEye OEToolkits)	(1S,2S,4R)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-5-phenyl-hexyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Formula	C₃₇ H₄₉ N₅ O₄
Molecular Weight	627.816
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC2c1ccccc1CC2O)C(C(c3ccccc3)C)CC(O)CN5C(C(=O)NC(C)(C)C)CN(Cc4cnccc4)CC5
SMILES	CACTVS	3.341	C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(C)(C)C)Cc2cccnc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)c5ccccc5
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccccc1)C(CC(CN2CCN(CC2C(=O)NC(C)(C)C)Cc3cccnc3)O)C(=O)NC4c5ccccc5CC4O
Canonical SMILES	CACTVS	3.341	C[C@@H]([C@H](C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2cccnc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](c1ccccc1)[C@H](C[C@@H](C[N@@]2CC[N@](C[C@H]2C(=O)NC(C)(C)C)Cc3cccnc3)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O
InChI	InChI	1.03	InChI=1S/C37H49N5O4/c1-25(27-12-6-5-7-13-27)31(35(45)39-34-30-15-9-8-14-28(30)19-33(34)44)20-29(43)23-42-18-17-41(22-26-11-10-16-38-21-26)24-32(42)36(46)40-37(2,3)4/h5-16,21,25,29,31-34,43-44H,17-20,22-24H2,1-4H3,(H,39,45)(H,40,46)/t25-,29+,31+,32+,33-,34+/m1/s1
InChIKey	InChI	1.03	AITMPVIQUIXEST-FGUNTGOFSA-N

Related Resource References

Resource Name	Reference
PubChem	5496641

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