IPF

N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE

Created:	2005-06-27
Last modified:	2011-06-04

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1 entries where IPF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	130
Chiral Atom Count	8
Bond Count	135
Aromatic Bond Count	26

2D diagram of IPF

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Chemical Component Summary
Name	N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenyl-butan-2-yl]-3-methyl-butanamide
Formula	C₅₀ H₆₄ N₈ O₈
Molecular Weight	905.092
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C4N(C(=O)C(NC(=O)C(NC(=O)C)Cc3c2ccccc2nc3)C(C)C)CCC4)C(C)C)Cc6c5ccccc5nc6)C
SMILES	CACTVS	3.341	CC(C)[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH]4CCCN4C(=O)[CH](NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(C)=O)C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C)O)O)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C
Canonical SMILES	CACTVS	3.341	CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(C)=O)C(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)C)O)O)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)C
InChI	InChI	1.03	InChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKey	InChI	1.03	BDIYLIYACVEIHS-QVWIHFFISA-N

Related Resource References

Resource Name	Reference
PubChem	6102706
ChEMBL	CHEMBL1233644

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