PI5

N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE

Created:	1999-07-08
Last modified:	2021-03-01

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1 entries where PI5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	102
Chiral Atom Count	6
Bond Count	105
Aromatic Bond Count	12

2D diagram of PI5

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Chemical Component Summary
Name	N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE
Synonyms	MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5
Systematic Name (OpenEye OEToolkits)	(2S)-N-[(2S,3R)-4-[[(3S,6S)-6-[(2S)-butan-2-yl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
Formula	C₃₇ H₅₃ N₅ O₇
Molecular Weight	679.846
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N(CCC1)C(C(=O)NC(Cc2ccc(O)cc2)C(O)CNC4C(=O)NC(C(=O)NCCCOc3ccc(cc3)C4)C(C)CC)C(C)C
SMILES	CACTVS	3.341	CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1=O)cc2)NC[CH](O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](C(C)C)N4CCCC4=O
SMILES	OpenEye OEToolkits	1.5.0	CCC(C)C1C(=O)NCCCOc2ccc(cc2)CC(C(=O)N1)NCC(C(Cc3ccc(cc3)O)NC(=O)C(C(C)C)N4CCCC4=O)O
Canonical SMILES	CACTVS	3.341	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C(C)C)N4CCCC4=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](C)[C@H]1C(=O)NCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC[C@H]([C@H](Cc3ccc(cc3)O)NC(=O)[C@H](C(C)C)N4CCCC4=O)O
InChI	InChI	1.03	InChI=1S/C37H53N5O7/c1-5-24(4)33-36(47)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(46)41-33)39-22-31(44)29(20-25-9-13-27(43)14-10-25)40-37(48)34(23(2)3)42-18-6-8-32(42)45/h9-16,23-24,29-31,33-34,39,43-44H,5-8,17-22H2,1-4H3,(H,38,47)(H,40,48)(H,41,46)/t24-,29-,30-,31+,33-,34-/m0/s1
InChIKey	InChI	1.03	WGWWDGLTNADWNS-HKERLIEGSA-N

Related Resource References

Resource Name	Reference
PubChem	5289154

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