8Z4

(4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-

Created:	2016-06-06
Last modified:	2018-03-14

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1 entries where 8Z4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	3
Bond Count	73
Aromatic Bond Count	12

2D diagram of 8Z4

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Chemical Component Summary
Name	(4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-
Systematic Name (OpenEye OEToolkits)	(4aS,8aR)-4-[4-methoxy-3-[4-[(3R)-3-oxidanylpyrrolidin-1-yl]carbonylphenyl]phenyl]-2-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-one
Formula	C₂₉ H₃₃ N₃ O₄
Molecular Weight	487.59
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C)C)C(=O)[CH]5CC=CC[CH]45
SMILES	OpenEye OEToolkits	1.7.6	CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)N5CCC(C5)O)OC
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[C@@H](O)C3)C4=NN(C(C)C)C(=O)[C@@H]5CC=CC[C@H]45
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)N5CC[C@H](C5)O)OC
InChI	InChI	1.03	InChI=1S/C29H33N3O4/c1-18(2)32-29(35)24-7-5-4-6-23(24)27(30-32)21-12-13-26(36-3)25(16-21)19-8-10-20(11-9-19)28(34)31-15-14-22(33)17-31/h4-5,8-13,16,18,22-24,33H,6-7,14-15,17H2,1-3H3/t22-,23+,24-/m1/s1
InChIKey	InChI	1.03	UNEWFLJRNQWALM-TZRRMPRUSA-N

Related Resource References

Resource Name	Reference
PubChem	132471725
ChEMBL	CHEMBL4208363

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